3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid

C17H17N3O2 — CID 82067236

IUPAC3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCc1nc2c(N)cccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17N3O2/c1-2-15-19-16-13(18)7-4-8-14(16)20(15)10-11-5-3-6-12(9-11)17(21)22/h3-9H,2,10,18H2,1H3,(H,21,22)
InChIKeyDVGVUMLFKRIMTC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.93
Rot. Bonds4

About 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid

3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 82067236) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID82067236
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCc1nc2c(N)cccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17N3O2/c1-2-15-19-16-13(18)7-4-8-14(16)20(15)10-11-5-3-6-12(9-11)17(21)22/h3-9H,2,10,18H2,1H3,(H,21,22)
InChIKeyDVGVUMLFKRIMTC-UHFFFAOYSA-N
XLogP2.93
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-ethylbenzimidazol-1-yl)acetic acid
CID 82067202
1-benzyl-2-propylbenzimidazol-4-amine
CID 82067310
2-(4-amino-2-ethylbenzimidazol-1-yl)-N-benzylacetamide
CID 93215468
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
3-ethylbenzoic acid;propane
CID 177324794
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)acetic acid
CID 82067548
2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543951
3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
CID 175799949

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid (CID 82067236) is 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid is CCc1nc2c(N)cccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is DVGVUMLFKRIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-15-19-16-13(18)7-4-8-14(16)20(15)10-11-5-3-6-12(9-11)17(21)22/h3-9H,2,10,18H2,1H3,(H,21,22).
What are the key properties of 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid?
3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82067236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).