[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid

C16H17BN4O2 — CID 174357988

IUPAC[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid
SMILESCB(O)c1ccc(Cn2cnc3c(N)c(C(N)=O)ccc32)cc1
InChIInChI=1S/C16H17BN4O2/c1-17(23)11-4-2-10(3-5-11)8-21-9-20-15-13(21)7-6-12(14(15)18)16(19)22/h2-7,9,23H,8,18H2,1H3,(H2,19,22)
InChIKeyVXDOKBAGBPCVTE-UHFFFAOYSA-N
MW308.15 g/mol
LogP0.59
Rot. Bonds4

About [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid

[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid (PubChem CID 174357988) has the molecular formula C16H17BN4O2 and a molecular weight of 308.15 g/mol. Its IUPAC name is [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid.

Molecular Properties

Compound Name[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid
PubChem CID174357988
Molecular FormulaC16H17BN4O2
Molecular Weight308.15 g/mol
Exact Mass308.14
IUPAC Name[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid
SMILESCB(O)c1ccc(Cn2cnc3c(N)c(C(N)=O)ccc32)cc1
InChIInChI=1S/C16H17BN4O2/c1-17(23)11-4-2-10(3-5-11)8-21-9-20-15-13(21)7-6-12(14(15)18)16(19)22/h2-7,9,23H,8,18H2,1H3,(H2,19,22)
InChIKeyVXDOKBAGBPCVTE-UHFFFAOYSA-N
XLogP0.59
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-difluorophenyl)methyl]benzimidazole-4-carboxamide
CID 142567283
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006239
1-[(4-boronophenyl)methyl]benzimidazole-5-carboxylic acid
CID 155710935
1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-4-amine
CID 141220719
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
CID 155195394
1-(pyridin-4-ylmethyl)benzimidazol-4-amine
CID 59428629
CID 167615118
CID 167615118
2,3-diaminobenzene-1,4-dicarboxamide
CID 142757766
1-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,2-b]pyridine-3-carboxamide
CID 118002286
CID 25256989
CID 25256989
[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid
CID 155710977
4-[(4,6-dichlorobenzimidazol-1-yl)methyl]-2-hydroxybenzoic acid
CID 86292666

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid?
The IUPAC name of [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid (CID 174357988) is [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid.
What is the SMILES notation for [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid?
The canonical SMILES for [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid is CB(O)c1ccc(Cn2cnc3c(N)c(C(N)=O)ccc32)cc1.
What is the InChIKey of [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid?
The InChIKey is VXDOKBAGBPCVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN4O2/c1-17(23)11-4-2-10(3-5-11)8-21-9-20-15-13(21)7-6-12(14(15)18)16(19)22/h2-7,9,23H,8,18H2,1H3,(H2,19,22).
What are the key properties of [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid?
[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid has a molecular weight of 308.15 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid is sourced from PubChem (CID 174357988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).