ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5908846

CCc1ccc(cc1)C(=O)N(CCOC)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3ccco3

Chemical ID:

5908846

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-furylmethyl)carbamoyl]methyl]-4-ethyl-N-(2-methoxyethyl)benzamide

SMILES [?]:

CCc1ccc(cc1)C(=O)N(CCOC)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3ccco3

InChi [?]:

InChI=1/C29H36N2O6/c1-5-22-8-11-24(12-9-22)29(33)31(16-18-34-2)21-28(32)30(20-25-7-6-17-37-25)15-14-23-10-13-26(35-3)27(19-23)36-4/h6-13,17,19H,5,14-16,18,20-21H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,15,31,29,2,35,34,4,8,23,5,7,24,21,20,12,36,13,27,32,16,3,22,6,33,25,26,17,9,19,11,18,10,14,30,28,37/E:(8,9)(11,12)/rA:37nCCCCCCCCCONCCOCCCONCCCCCCCCOCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s19;s32;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₆
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2491
Area:	751.148
Solvation:	-8.52963
Coulombic:	-64.0136

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	13

Chemical Properties

Molecular Weight:	508.606
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.43
LogP (Chemaxon):	3.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value