(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile

C19H17ClN4O — CID 135761693

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
SMILESCN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O/c1-24(11-13-6-8-14(20)9-7-13)12-18(25)15(10-21)19-22-16-4-2-3-5-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-15-
InChIKeyLAEDXYYWGOFODU-SDXDJHTJSA-N
MW352.83 g/mol
LogP4.14
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile (PubChem CID 135761693) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
PubChem CID135761693
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
SMILESCN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN4O/c1-24(11-13-6-8-14(20)9-7-13)12-18(25)15(10-21)19-22-16-4-2-3-5-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-15-
InChIKeyLAEDXYYWGOFODU-SDXDJHTJSA-N
XLogP4.14
TPSA75.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 135761656
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 137267583
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[methyl(naphthalen-2-ylmethyl)amino]pent-2-enenitrile
CID 135789175
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
2-(1H-benzimidazol-2-yl)-4-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 5094553
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile (CID 135761693) is (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile is CN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The InChIKey is LAEDXYYWGOFODU-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-24(11-13-6-8-14(20)9-7-13)12-18(25)15(10-21)19-22-16-4-2-3-5-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-15-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile has a molecular weight of 352.83 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135761693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).