3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid

C16H15N3O2 — CID 82359443

IUPAC3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
SMILESCNc1nc2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15N3O2/c1-17-16-18-13-7-2-3-8-14(13)19(16)10-11-5-4-6-12(9-11)15(20)21/h2-9H,10H2,1H3,(H,17,18)(H,20,21)
InChIKeyYPFKSADFOUEQNW-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.82
Rot. Bonds4

About 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid

3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 82359443) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
PubChem CID82359443
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
SMILESCNc1nc2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H15N3O2/c1-17-16-18-13-7-2-3-8-14(13)19(16)10-11-5-4-6-12(9-11)15(20)21/h2-9H,10H2,1H3,(H,17,18)(H,20,21)
InChIKeyYPFKSADFOUEQNW-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
4-[2-(methylamino)benzimidazol-1-yl]butan-2-one
CID 82359502
N-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]benzamide
CID 1111773
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384
3-[[2-(1-methylbenzimidazol-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 122032985
3-[[2-(methylsulfonylmethyl)benzimidazol-1-yl]methyl]benzamide
CID 71942268
4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94723430
N-[1-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972530

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid (CID 82359443) is 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid is CNc1nc2ccccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is YPFKSADFOUEQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-17-16-18-13-7-2-3-8-14(13)19(16)10-11-5-4-6-12(9-11)15(20)21/h2-9H,10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid?
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 281.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 82359443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).