[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid

C16H16N3O3P — CID 155205659

IUPAC[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
SMILESCc1nc2cc(C(N)=O)ccc2n1Cc1ccc(P(O)O)cc1
InChIInChI=1S/C16H16N3O3P/c1-10-18-14-8-12(16(17)20)4-7-15(14)19(10)9-11-2-5-13(6-3-11)23(21)22/h2-8,21-22H,9H2,1H3,(H2,17,20)
InChIKeyUQAGKIAULUNBQL-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.41
Rot. Bonds4

About [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid

[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid (PubChem CID 155205659) has the molecular formula C16H16N3O3P and a molecular weight of 329.30 g/mol. Its IUPAC name is [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid.

Molecular Properties

Compound Name[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
PubChem CID155205659
Molecular FormulaC16H16N3O3P
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
SMILESCc1nc2cc(C(N)=O)ccc2n1Cc1ccc(P(O)O)cc1
InChIInChI=1S/C16H16N3O3P/c1-10-18-14-8-12(16(17)20)4-7-15(14)19(10)9-11-2-5-13(6-3-11)23(21)22/h2-8,21-22H,9H2,1H3,(H2,17,20)
InChIKeyUQAGKIAULUNBQL-UHFFFAOYSA-N
XLogP1.41
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid
CID 169006311
4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
CID 114581834
1-[(3-chloro-5-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 171845664
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
1-cyclopropyl-2-methylbenzimidazole-5-carboxamide
CID 82492875
N,2-dimethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxamide
CID 155949376
4-[(5,6-dichloro-2-methylbenzimidazol-1-yl)methyl]aniline
CID 94756819
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid?
The IUPAC name of [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid (CID 155205659) is [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid.
What is the SMILES notation for [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid?
The canonical SMILES for [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid is Cc1nc2cc(C(N)=O)ccc2n1Cc1ccc(P(O)O)cc1.
What is the InChIKey of [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid?
The InChIKey is UQAGKIAULUNBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N3O3P/c1-10-18-14-8-12(16(17)20)4-7-15(14)19(10)9-11-2-5-13(6-3-11)23(21)22/h2-8,21-22H,9H2,1H3,(H2,17,20).
What are the key properties of [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid?
[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid has a molecular weight of 329.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid is sourced from PubChem (CID 155205659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).