[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid

C19H20N3O3P — CID 175215355

IUPAC[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid
SMILESCCc1c(Cn2cnc3ccc(C#N)cc32)ccc(P(=O)(O)O)c1CC
InChIInChI=1S/C19H20N3O3P/c1-3-15-14(6-8-19(16(15)4-2)26(23,24)25)11-22-12-21-17-7-5-13(10-20)9-18(17)22/h5-9,12H,3-4,11H2,1-2H3,(H2,23,24,25)
InChIKeyOUAQSNLMKBOWCK-UHFFFAOYSA-N
MW369.36 g/mol
LogP2.88
Rot. Bonds5

About [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid

[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid (PubChem CID 175215355) has the molecular formula C19H20N3O3P and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid
PubChem CID175215355
Molecular FormulaC19H20N3O3P
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid
SMILESCCc1c(Cn2cnc3ccc(C#N)cc32)ccc(P(=O)(O)O)c1CC
InChIInChI=1S/C19H20N3O3P/c1-3-15-14(6-8-19(16(15)4-2)26(23,24)25)11-22-12-21-17-7-5-13(10-20)9-18(17)22/h5-9,12H,3-4,11H2,1-2H3,(H2,23,24,25)
InChIKeyOUAQSNLMKBOWCK-UHFFFAOYSA-N
XLogP2.88
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
5-[(3-Cyano-benzyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]-2''-methyl-biphenyl-2-carbonitrile
CID 44278126
1-(2-Methyl-benzyl)-1H-benzoimidazole
CID 571156
1-(mesitylmethyl)-1H-benzimidazole
CID 955210
4-(1H-1,3-benzodiazol-1-ylmethyl)benzonitrile
CID 863558
4-(1H-1,3-benzodiazol-1-yl)benzonitrile
CID 5328454
1-((4-fluorophenyl)methyl)-5,6-dimethyl-1H-1,3-benzodiazole
CID 962386
1-Phenylbenzimidazole deriv. 63
CID 5328465
4-[(3-Methylbenzimidazol-3-ium-1-yl)methyl]benzonitrile chloride
CID 16242622
1-[(3-Methylphenyl)methyl]benzimidazole
CID 886929
1-Butyl-5,6-dimethyl-1H-benzimidazole
CID 2130268
(3-Methyl-5-phenylbenzimidazol-4-yl)methanamine
CID 11514208

Frequently Asked Questions

What is the IUPAC name of [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid?
The IUPAC name of [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid (CID 175215355) is [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid.
What is the SMILES notation for [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid?
The canonical SMILES for [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid is CCc1c(Cn2cnc3ccc(C#N)cc32)ccc(P(=O)(O)O)c1CC.
What is the InChIKey of [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid?
The InChIKey is OUAQSNLMKBOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3O3P/c1-3-15-14(6-8-19(16(15)4-2)26(23,24)25)11-22-12-21-17-7-5-13(10-20)9-18(17)22/h5-9,12H,3-4,11H2,1-2H3,(H2,23,24,25).
What are the key properties of [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid?
[4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid has a molecular weight of 369.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-cyanobenzimidazol-1-yl)methyl]-2,3-diethylphenyl]phosphonic acid is sourced from PubChem (CID 175215355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).