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

C19H17ClN4O — CID 135761695

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
SMILESCN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O/c1-24(11-13-6-2-3-7-15(13)20)12-18(25)14(10-21)19-22-16-8-4-5-9-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-14-
InChIKeyLMKQQRJWBRAPIW-JXAWBTAJSA-N
MW352.83 g/mol
LogP4.14
Rot. Bonds5

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

(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile (PubChem CID 135761695) 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-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
PubChem CID135761695
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
SMILESCN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C19H17ClN4O/c1-24(11-13-6-2-3-7-15(13)20)12-18(25)14(10-21)19-22-16-8-4-5-9-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-14-
InChIKeyLMKQQRJWBRAPIW-JXAWBTAJSA-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'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-tert-butylacetamide
CID 135809797
2-[[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 135761656
2-[[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 137267583
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
CID 135761708
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
CID 135788770
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile (CID 135761695) is (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile is CN(C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccccc1Cl.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
The InChIKey is LMKQQRJWBRAPIW-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-24(11-13-6-2-3-7-15(13)20)12-18(25)14(10-21)19-22-16-8-4-5-9-17(16)23-19/h2-9,25H,11-12H2,1H3,(H,22,23)/b18-14-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-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-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135761695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).