[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid

C17H18BN3O4 — CID 169006311

IUPAC[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid
SMILESCCc1nc2cc(C(N)=O)ccc2n1Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C17H18BN3O4/c1-2-16-20-14-9-12(17(19)22)5-8-15(14)21(16)10-11-3-6-13(7-4-11)25-18(23)24/h3-9,23-24H,2,10H2,1H3,(H2,19,22)
InChIKeyIAHKIOCOYFMZSL-UHFFFAOYSA-N
MW339.16 g/mol
LogP1.09
Rot. Bonds6

About [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid

[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006311) has the molecular formula C17H18BN3O4 and a molecular weight of 339.16 g/mol. Its IUPAC name is [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006311
Molecular FormulaC17H18BN3O4
Molecular Weight339.16 g/mol
Exact Mass339.14
IUPAC Name[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid
SMILESCCc1nc2cc(C(N)=O)ccc2n1Cc1ccc(OB(O)O)cc1
InChIInChI=1S/C17H18BN3O4/c1-2-16-20-14-9-12(17(19)22)5-8-15(14)21(16)10-11-3-6-13(7-4-11)25-18(23)24/h3-9,23-24H,2,10H2,1H3,(H2,19,22)
InChIKeyIAHKIOCOYFMZSL-UHFFFAOYSA-N
XLogP1.09
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-carbamoyl-2-methylbenzimidazol-1-yl)methyl]phenyl]phosphonous acid
CID 155205659
2-ethyl-1-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63246728
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
2-(4-methoxyanilino)-1-(naphthalen-2-ylmethyl)benzimidazole-5-carboxamide
CID 25166247
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
1,2-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 87956901
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
[4-[(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)methyl]phenyl]methanamine
CID 82150142
2-[(2-ethylbenzimidazol-1-yl)methyl]benzamide
CID 116622514
[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
CID 155710875

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid (CID 169006311) is [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid is CCc1nc2cc(C(N)=O)ccc2n1Cc1ccc(OB(O)O)cc1.
What is the InChIKey of [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is IAHKIOCOYFMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3O4/c1-2-16-20-14-9-12(17(19)22)5-8-15(14)21(16)10-11-3-6-13(7-4-11)25-18(23)24/h3-9,23-24H,2,10H2,1H3,(H2,19,22).
What are the key properties of [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 339.16 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoyl-2-ethylbenzimidazol-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).