1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile

C19H20N3O3P — CID 155195380

IUPAC1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1
InChIInChI=1S/C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22/h5-11,14H,3-4,13H2,1-2H3
InChIKeyAWHSXRZLTVTYDH-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.85
Rot. Bonds7

About 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile

1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile (PubChem CID 155195380) has the molecular formula C19H20N3O3P and a molecular weight of 369.36 g/mol. Its IUPAC name is 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
PubChem CID155195380
Molecular FormulaC19H20N3O3P
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
SMILESCCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1
InChIInChI=1S/C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22/h5-11,14H,3-4,13H2,1-2H3
InChIKeyAWHSXRZLTVTYDH-UHFFFAOYSA-N
XLogP3.85
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 167617732
1-[3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazol-5-yl]propan-1-one;1-[(4-diethoxyphosphorylphenyl)methyl]-N-methylbenzimidazole-5-carboxamide
CID 167583910
4-diethoxyphosphorylbenzonitrile
CID 3613497
methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
CID 155195344
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
1-ethylbenzimidazole-5-carbonitrile;1-methylbenzimidazole-5-carbonitrile
CID 67607206
1-prop-2-ynylbenzimidazole-5-carbonitrile
CID 134298627
1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 142258213
1-[(4-ethylphenyl)methyl]benzimidazol-5-amine
CID 106900793
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 118722441
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800

Frequently Asked Questions

What is the IUPAC name of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile (CID 155195380) is 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile is CCOP(=O)(OCC)c1ccc(Cn2cnc3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is AWHSXRZLTVTYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O3P/c1-3-24-26(23,25-4-2)17-8-5-15(6-9-17)13-22-14-21-18-11-16(12-20)7-10-19(18)22/h5-11,14H,3-4,13H2,1-2H3.
What are the key properties of 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile?
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 369.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 155195380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).