4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C21H21N5O — CID 2318490

IUPAC4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCN(C)c1ccc(/C=N/CC(O)=C(C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C21H21N5O/c1-25(2)16-10-8-15(9-11-16)13-23-14-20(27)17(12-22)21-24-18-6-4-5-7-19(18)26(21)3/h4-11,13,27H,14H2,1-3H3/b20-17?,23-13+
InChIKeyLXCIEGOOULFWBO-KGMIGCDNSA-N
MW359.43 g/mol
LogP3.55
Rot. Bonds5

About 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 2318490) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
PubChem CID2318490
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
SMILESCN(C)c1ccc(/C=N/CC(O)=C(C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C21H21N5O/c1-25(2)16-10-8-15(9-11-16)13-23-14-20(27)17(12-22)21-24-18-6-4-5-7-19(18)26(21)3/h4-11,13,27H,14H2,1-3H3/b20-17?,23-13+
InChIKeyLXCIEGOOULFWBO-KGMIGCDNSA-N
XLogP3.55
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(N-ethylanilino)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678661
(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
(Z)-4-[cyclohexyl(methyl)amino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135678667
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-bromo-4,4-difluoro-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4702453
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 2-methyl-2-phenylpropanoate
CID 135550431
(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
(Z)-4-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 137317972
3-hydroxy-2-(1-methylbenzimidazol-2-yl)-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enenitrile
CID 137103733

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 2318490) is 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is CN(C)c1ccc(/C=N/CC(O)=C(C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
The InChIKey is LXCIEGOOULFWBO-KGMIGCDNSA-N. The full InChI is InChI=1S/C21H21N5O/c1-25(2)16-10-8-15(9-11-16)13-23-14-20(27)17(12-22)21-24-18-6-4-5-7-19(18)26(21)3/h4-11,13,27H,14H2,1-3H3/b20-17?,23-13+.
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?
4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 359.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylideneamino]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 2318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).