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Summary Geometry Related PDB entries

I62

Summary

Name:	N-[(2E)-3-(diethylamino)prop-2-en-1-yl]-4-methyl-3-nitrobenzamide
Formula:	C15 H21 N3 O3
Formal charge:	0
Formula weight:	291.346 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(2E)-3-(diethylamino)prop-2-en-1-yl]-4-methyl-3-nitrobenzamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc(cc1[N+](=O)[O-])C(=O)NC/C=C/N(CC)CC
InChI	InChI	1.06	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H,16,19)/b10-6+
InChIKey	InChI	1.06	RDASDYGAXZYGDQ-UXBLZVDNSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)/C=C/CNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)/C=C/CNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)C=CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])C

253795

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