3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile

C29H34N4O — CID 86294802

IUPAC3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(CC)CCC#N)cc2C)c(C)c1
InChIInChI=1S/C29H34N4O/c1-5-32(19-7-17-30)27-13-9-25(23(3)21-27)11-15-29(34)16-12-26-10-14-28(22-24(26)4)33(6-2)20-8-18-31/h9-16,21-22H,5-8,19-20H2,1-4H3/b15-11+,16-12+
InChIKeyPXWNALAYSDFWSE-JOBJLJCHSA-N
MW454.62 g/mol
LogP6.08
Rot. Bonds12

About 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile

3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile (PubChem CID 86294802) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
PubChem CID86294802
Molecular FormulaC29H34N4O
Molecular Weight454.62 g/mol
Exact Mass454.27
IUPAC Name3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(CC)CCC#N)cc2C)c(C)c1
InChIInChI=1S/C29H34N4O/c1-5-32(19-7-17-30)27-13-9-25(23(3)21-27)11-15-29(34)16-12-26-10-14-28(22-24(26)4)33(6-2)20-8-18-31/h9-16,21-22H,5-8,19-20H2,1-4H3/b15-11+,16-12+
InChIKeyPXWNALAYSDFWSE-JOBJLJCHSA-N
XLogP6.08
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414
tert-butyl N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]carbamate
CID 9074926
(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55039098
3-[N-ethyl-3-methyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]anilino]propanenitrile
CID 9014516
3-[4-[2-cyanoethyl(cyclopropyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 76936639
N-[(Z)-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 9026333
(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
CID 5356197
3-[N-ethyl-4-[(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-3-methylanilino]propanenitrile
CID 9312747
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
3-[N-ethyl-4-[(Z)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-3-methylanilino]propanenitrile
CID 9256822

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile (CID 86294802) is 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile is CCN(CCC#N)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(CC)CCC#N)cc2C)c(C)c1.
What is the InChIKey of 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile?
The InChIKey is PXWNALAYSDFWSE-JOBJLJCHSA-N. The full InChI is InChI=1S/C29H34N4O/c1-5-32(19-7-17-30)27-13-9-25(23(3)21-27)11-15-29(34)16-12-26-10-14-28(22-24(26)4)33(6-2)20-8-18-31/h9-16,21-22H,5-8,19-20H2,1-4H3/b15-11+,16-12+.
What are the key properties of 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile?
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile has a molecular weight of 454.62 g/mol, XLogP of 6.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile is sourced from PubChem (CID 86294802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).