[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium

C19H17Cl2N4O+ — CID 135761708

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N4O/c1-25(10-12-6-7-13(20)8-15(12)21)11-18(26)14(9-22)19-23-16-4-2-3-5-17(16)24-19/h2-8,26H,10-11H2,1H3,(H,23,24)/p+1/b18-14-
InChIKeyYAEZLGJCHCBSLS-JXAWBTAJSA-O
MW388.28 g/mol
LogP3.38
Rot. Bonds5

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium (PubChem CID 135761708) has the molecular formula C19H17Cl2N4O+ and a molecular weight of 388.28 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
PubChem CID135761708
Molecular FormulaC19H17Cl2N4O+
Molecular Weight388.28 g/mol
Exact Mass387.08
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
SMILESC[NH+](C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N4O/c1-25(10-12-6-7-13(20)8-15(12)21)11-18(26)14(9-22)19-23-16-4-2-3-5-17(16)24-19/h2-8,26H,10-11H2,1H3,(H,23,24)/p+1/b18-14-
InChIKeyYAEZLGJCHCBSLS-JXAWBTAJSA-O
XLogP3.38
TPSA77.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium 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)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2-chlorophenyl)methyl]-methylazanium
CID 135761694
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 135761663
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135625720
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 135761741
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
(Z)-2-(1H-benzimidazol-2-yl)-4-[(4-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761693
(Z)-2-(1H-benzimidazol-2-yl)-4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybut-2-enenitrile
CID 135761695
(Z)-2-(1H-benzimidazol-2-yl)-4-[[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135796450
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919
(Z)-2-(1H-benzimidazol-2-yl)-4-(2-chloro-4-fluorophenoxy)-3-hydroxybut-2-enenitrile
CID 135788770

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium (CID 135761708) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium is C[NH+](C/C(O)=C(\C#N)c1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
The InChIKey is YAEZLGJCHCBSLS-JXAWBTAJSA-O. The full InChI is InChI=1S/C19H16Cl2N4O/c1-25(10-12-6-7-13(20)8-15(12)21)11-18(26)14(9-22)19-23-16-4-2-3-5-17(16)24-19/h2-8,26H,10-11H2,1H3,(H,23,24)/p+1/b18-14-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium has a molecular weight of 388.28 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(2,4-dichlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 135761708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).