ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5859281

CCOc1ccc(cc1OCC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)C

Chemical ID:

5859281

Name [?]:

N-[1-[(3,4-diethoxyphenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-4-methyl-benzamide

SMILES [?]:

CCOc1ccc(cc1OCC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)C

InChi [?]:

InChI=1/C24H31N3O4/c1-6-30-20-13-10-18(14-21(20)31-7-2)15-25-27-24(29)22(16(3)4)26-23(28)19-11-8-17(5)9-12-19/h8-16,22H,6-7H2,1-5H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,12,20,21,31,2,11,27,29,6,26,30,5,8,13,19,28,7,25,4,9,18,23,16,14,22,15,24,17,3,10/E:(3,4)(8,9)(11,12)/rA:31cCCOCCCCCCOCCCNNCOCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;s15;d16;s16;s18;s19;s19;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5062
Area:	691.144
Solvation:	-6.77241
Coulombic:	-56.2403

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	425.521
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.19
LogP (Chemaxon):	4.22

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