ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5829856

CCOc1cccc(c1O)CN2CCC(CC2)C(=O)NCc3ccccc3Cl

Chemical ID:

5829856

Name [?]:

N-[(2-chlorophenyl)methyl]-1-[(3-ethoxy-2-hydroxy-phenyl)methyl]piperidine-4-carboxamide

SMILES [?]:

CCOc1cccc(c1O)CN2CCC(CC2)C(=O)NCc3ccccc3Cl

InChi [?]:

InChI=1/C22H27ClN2O3/c1-2-28-20-9-5-7-18(21(20)26)15-25-12-10-16(11-13-25)22(27)24-14-17-6-3-4-8-19(17)23/h3-9,16,26H,2,10-15H2,1H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,24,25,6,23,7,26,5,14,16,13,17,21,11,15,22,8,27,4,9,18,28,20,12,10,19,3/E:(10,11)(12,13)/rA:28nCCOCCCCCCOCNCCCCCCONCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s8;s11;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇ClN₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0198
Area:	641.354
Solvation:	-5.0141
Coulombic:	-51.1036

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	402.914
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.74
LogP (Chemaxon):	3.47

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