ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6006909

Cc1ccc(cc1)NC(=O)CNC(=O)CN(CCCOC)C(=O)CCc2ccccc2

Chemical ID:

6006909

Name [?]:

N-(3-methoxypropyl)-3-phenyl-N-(p-tolylcarbamoylmethylcarbamoylmethyl)propanamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CNC(=O)CN(CCCOC)C(=O)CCc2ccccc2

InChi [?]:

InChI=1/C24H31N3O4/c1-19-9-12-21(13-10-19)26-22(28)17-25-23(29)18-27(15-6-16-31-2)24(30)14-11-20-7-4-3-5-8-20/h3-5,7-10,12-13H,6,11,14-18H2,1-2H3,(H,25,29)(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,21,29,28,30,18,27,31,3,7,25,4,6,24,17,19,11,15,2,26,5,9,13,22,12,8,16,10,14,23,20/E:(4,5)(7,8)(9,10)(12,13)/rA:31nCCCCCCCNCOCNCOCNCCCOCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s16;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0196
Area:	730.338
Solvation:	-6.23882
Coulombic:	-65.742

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	425.521
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.07
LogP (Chemaxon):	2.06

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