ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7038852

CCOc1cccc(c1)C(NC(=O)c2cccc(c2)C)NC(=O)c3cccc(c3)C

Chemical ID:

7038852

Name [?]:

N-[(3-ethoxyphenyl)-(3-methylbenzoyl)amino-methyl]-3-methyl-benzamide

SMILES [?]:

CCOc1cccc(c1)C(NC(=O)c2cccc(c2)C)NC(=O)c3cccc(c3)C

InChi [?]:

InChI=1/C25H26N2O3/c1-4-30-22-13-7-10-19(16-22)23(26-24(28)20-11-5-8-17(2)14-20)27-25(29)21-12-6-9-18(3)15-21/h5-16,23H,4H2,1-3H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,20,30,2,16,26,6,17,27,7,15,25,5,19,29,9,18,28,8,14,24,4,10,12,22,11,21,13,23,3/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(24,25)(26,27)(28,29)/gE:(1,2)/rA:30nCCOCCCCCCCNCOCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s10;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₂O₃
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2099
Area:	667.369
Solvation:	-4.47431
Coulombic:	-53.6933

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	402.486
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.81
LogP (Chemaxon):	4.85

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