ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5829973

CN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3ccc(cc3OC)OC

Chemical ID:

5829973

Name [?]:

N-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-N-methyl-piperidine-4-carboxamide

SMILES [?]:

CN(Cc1ccccc1)C(=O)C2CCN(CC2)Cc3ccc(cc3OC)OC

InChi [?]:

InChI=1/C23H30N2O3/c1-24(16-18-7-5-4-6-8-18)23(26)19-11-13-25(14-12-19)17-20-9-10-21(27-2)15-22(20)28-3/h4-10,15,19H,11-14,16-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,26,7,6,8,5,9,20,21,13,17,14,16,23,3,18,4,12,19,22,24,10,2,15,11,27,25/E:(5,6)(7,8)(11,12)(13,14)/rA:28nCNCCCCCCCCOCCCNCCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s24;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	9.74208
Area:	614.955
Solvation:	-5.6318
Coulombic:	-36.1074

Bond Count [?]

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

Chemical Properties

Molecular Weight:	382.496
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.16
LogP (Chemaxon):	2.88

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