ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5897080

Cc1cccc(c1C)NC(=O)Nc2ccc(c(c2)C(=O)NC3CC3)N4CCC(CC4)C

Chemical ID:

5897080

Name [?]:

N-cyclopropyl-5-[(2,3-dimethylphenyl)carbamoylamino]-2-(4-methyl-1-piperidyl)-benzamide

SMILES [?]:

Cc1cccc(c1C)NC(=O)Nc2ccc(c(c2)C(=O)NC3CC3)N4CCC(CC4)C

InChi [?]:

InChI=1/C25H32N4O2/c1-16-11-13-29(14-12-16)23-10-9-20(15-21(23)24(30)26-19-7-8-19)27-25(31)28-22-6-4-5-17(2)18(22)3/h4-6,9-10,15-16,19H,7-8,11-14H2,1-3H3,(H,26,30)(H2,27,28,31)

InChi Info:

AuxInfo=1/1/N:31,1,8,4,3,5,23,24,14,15,27,29,26,30,18,28,2,7,22,13,17,6,16,19,10,21,12,9,25,20,11/E:(7,8)(11,12)(13,14)/rA:31nCCCCCCCCNCONCCCCCCCONCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s22s23;s16;s25;s26;s27;s28;s25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₄O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9604
Area:	672.903
Solvation:	-3.86216
Coulombic:	-61.5075

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	420.547
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	4.67
LogP (Chemaxon):	4.4

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