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Summary Geometry Related PDB entries

357

Summary

Name:	5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE
Formula:	C20 H28 N2 O2
Formal charge:	0
Formula weight:	328.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-(3-methylbenzyl)pyridin-2(1H)-one
OpenEye OEToolkits	1.5.0	5-ethyl-3-(2-methoxyethyl-methyl-amino)-6-methyl-4-[(3-methylphenyl)methyl]-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(N(C)CCOC)=C(C(=C(N1)C)CC)Cc2cccc(c2)C
SMILES_CANONICAL	CACTVS	3.341	CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCOC
SMILES	CACTVS	3.341	CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCOC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)[N@@](C)CCOC)C
SMILES	OpenEye OEToolkits	1.5.0	CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)N(C)CCOC)C
InChI	InChI	1.03	InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
InChIKey	InChI	1.03	USWKTQVAABDFSY-UHFFFAOYSA-N

246704

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