(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C20H20N4O — CID 135678661

IUPAC(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCCN(C/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C20H20N4O/c1-3-24(15-9-5-4-6-10-15)14-19(25)16(13-21)20-22-17-11-7-8-12-18(17)23(20)2/h4-12,25H,3,14H2,1-2H3/b19-16-
InChIKeyIPGZVSGVEURZFI-MNDPQUGUSA-N
MW332.41 g/mol
LogP3.89
Rot. Bonds5

About (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 135678661) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID135678661
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCCN(C/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1
InChIInChI=1S/C20H20N4O/c1-3-24(15-9-5-4-6-10-15)14-19(25)16(13-21)20-22-17-11-7-8-12-18(17)23(20)2/h4-12,25H,3,14H2,1-2H3/b19-16-
InChIKeyIPGZVSGVEURZFI-MNDPQUGUSA-N
XLogP3.89
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-phenylsulfanylbut-2-enenitrile
CID 135469822
(Z)-4-(azepan-1-ium-1-yl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678668
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
3-hydroxy-4-methyl-2-(1-methylbenzimidazol-2-yl)pent-2-enenitrile
CID 5051221
4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 2318490
4-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-(3-methylpiperidin-1-yl)but-2-enenitrile
CID 4982560
(Z)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 135521654
(Z)-3-(4-fluorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 135521703

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 135678661) is (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is CCN(C/C(O)=C(\C#N)c1nc2ccccc2n1C)c1ccccc1.
What is the InChIKey of (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is IPGZVSGVEURZFI-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-24(15-9-5-4-6-10-15)14-19(25)16(13-21)20-22-17-11-7-8-12-18(17)23(20)2/h4-12,25H,3,14H2,1-2H3/b19-16-.
What are the key properties of (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 332.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135678661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).