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Summary Geometry Related PDB entries

45E

Summary

Name:	1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
Formula:	C22 H26 N2 O5
Formal charge:	0
Formula weight:	398.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
OpenEye OEToolkits	1.9.2	1-[4-(2,3-dimethoxyphenyl)carbonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCN(C(=O)c1cccc(OC)c1OC)CC2)COc3cc(ccc3)C
InChI	InChI	1.03	InChI=1S/C22H26N2O5/c1-16-6-4-7-17(14-16)29-15-20(25)23-10-12-24(13-11-23)22(26)18-8-5-9-19(27-2)21(18)28-3/h4-9,14H,10-13,15H2,1-3H3
InChIKey	InChI	1.03	LUMCNRKHZRYQOV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
SMILES	CACTVS	3.385	COc1cccc(C(=O)N2CCN(CC2)C(=O)COc3cccc(C)c3)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1cccc(c1)OCC(=O)N2CCN(CC2)C(=O)c3cccc(c3OC)OC

225946

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