ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5976305

CC(c1ccccc1)NC(=O)c2cc(ccc2N(C)C)NC(=O)c3ccc(cc3)c4ccccc4

Chemical ID:

5976305

Name [?]:

2-dimethylamino-5-(4-phenylbenzoyl)amino-N-(1-phenylethyl)benzamide

SMILES [?]:

CC(c1ccccc1)NC(=O)c2cc(ccc2N(C)C)NC(=O)c3ccc(cc3)c4ccccc4

InChi [?]:

InChI=1/C30H29N3O2/c1-21(22-10-6-4-7-11-22)31-30(35)27-20-26(18-19-28(27)33(2)3)32-29(34)25-16-14-24(15-17-25)23-12-8-5-9-13-23/h4-21H,1-3H3,(H,31,35)(H,32,34)

InChi Info:

AuxInfo=1/1/N:1,19,20,6,33,5,7,32,34,4,8,31,35,26,28,25,29,15,16,13,2,3,30,27,24,14,12,17,22,10,9,21,18,23,11/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:35cCCCCCCCCNCOCCCCCCNCCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s18;s14;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₉N₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0913
Area:	740.943
Solvation:	-4.43228
Coulombic:	-52.5708

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.57
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.78
LogP (Chemaxon):	6.14

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