ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5896867

CCOc1ccccc1NC(=O)Nc2ccc(c(c2)C(=O)N3CCC(CC3)C)N4CCCCC4

Chemical ID:

5896867

Name [?]:

1-(2-ethoxyphenyl)-3-[3-[(4-methyl-1-piperidyl)carbonyl]-4-(1-piperidyl)phenyl]-urea

SMILES [?]:

CCOc1ccccc1NC(=O)Nc2ccc(c(c2)C(=O)N3CCC(CC3)C)N4CCCCC4

InChi [?]:

InChI=1/C27H36N4O3/c1-3-34-25-10-6-5-9-23(25)29-27(33)28-21-11-12-24(30-15-7-4-8-16-30)22(19-21)26(32)31-17-13-20(2)14-18-31/h5-6,9-12,19-20H,3-4,7-8,13-18H2,1-2H3,(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,28,2,32,7,6,31,33,8,5,15,16,24,26,30,34,23,27,19,25,14,18,9,17,4,20,11,13,10,29,22,21,12,3/E:(7,8)(13,14)(15,16)(17,18)/rA:34nCCOCCCCCCNCONCCCCCCCONCCCCCCNCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s22;s23;s24;s25;s22s26;s25;s17;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3385
Area:	714.048
Solvation:	-4.51269
Coulombic:	-65.9422

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	464.6
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.81
LogP (Chemaxon):	4.78

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