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Summary Geometry Related PDB entries

GVB

Summary

Name:	(3R,4S)-1-(3,4-DIMETHOXYPHENYL)-3-(3-METHYLPHENYL)PIPERIDIN-4-AMINE
Formula:	C20 H26 N2 O2
Formal charge:	0
Formula weight:	326.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
OpenEye OEToolkits	1.5.0	(1R,3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1c(OC)cc(cc1)N3CCC(N)C(c2cccc(c2)C)C3)C
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1OC)N2CC[C@H](N)[C@@H](C2)c3cccc(C)c3
SMILES	CACTVS	3.341	COc1ccc(cc1OC)N2CC[CH](N)[CH](C2)c3cccc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)[C@@H]2C[N@@](CC[C@@H]2N)c3ccc(c(c3)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1)C2CN(CCC2N)c3ccc(c(c3)OC)OC
InChI	InChI	1.03	InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
InChIKey	InChI	1.03	DQJXBZGPJVSWFI-ROUUACIJSA-N

248636

PDB entries from 2026-02-04

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