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

C20H21N4O2+ — CID 135761663

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H20N4O2/c1-24(12-14-6-5-7-15(10-14)26-2)13-19(25)16(11-21)20-22-17-8-3-4-9-18(17)23-20/h3-10,25H,12-13H2,1-2H3,(H,22,23)/p+1/b19-16-
InChIKeyWQEKPMZVMJKZDT-MNDPQUGUSA-O
MW349.41 g/mol
LogP2.08
Rot. Bonds6

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

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 135761663) has the molecular formula C20H21N4O2+ and a molecular weight of 349.41 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID135761663
Molecular FormulaC20H21N4O2+
Molecular Weight349.41 g/mol
Exact Mass349.17
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H20N4O2/c1-24(12-14-6-5-7-15(10-14)26-2)13-19(25)16(11-21)20-22-17-8-3-4-9-18(17)23-20/h3-10,25H,12-13H2,1-2H3,(H,22,23)/p+1/b19-16-
InChIKeyWQEKPMZVMJKZDT-MNDPQUGUSA-O
XLogP2.08
TPSA86.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
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)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium with MolForge

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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]-[(2,4-dichlorophenyl)methyl]-methylazanium
CID 135761708
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 135625720
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 135761741
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(7-methoxy-4-phenylquinolin-2-yl)sulfanylbut-2-enenitrile
CID 135599332
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[(Z,2R)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 135749515
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 135761663) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is WQEKPMZVMJKZDT-MNDPQUGUSA-O. The full InChI is InChI=1S/C20H20N4O2/c1-24(12-14-6-5-7-15(10-14)26-2)13-19(25)16(11-21)20-22-17-8-3-4-9-18(17)23-20/h3-10,25H,12-13H2,1-2H3,(H,22,23)/p+1/b19-16-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 349.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 135761663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).