4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid

C17H17N3O2 — CID 99779407

IUPAC4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid
SMILESCn1cnc2cc(CNCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C17H17N3O2/c1-20-11-19-15-8-13(4-7-16(15)20)10-18-9-12-2-5-14(6-3-12)17(21)22/h2-8,11,18H,9-10H2,1H3,(H,21,22)
InChIKeyKLIZWHUXWJIKAC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.56
Rot. Bonds5

About 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid

4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid (PubChem CID 99779407) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid
PubChem CID99779407
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid
SMILESCn1cnc2cc(CNCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C17H17N3O2/c1-20-11-19-15-8-13(4-7-16(15)20)10-18-9-12-2-5-14(6-3-12)17(21)22/h2-8,11,18H,9-10H2,1H3,(H,21,22)
InChIKeyKLIZWHUXWJIKAC-UHFFFAOYSA-N
XLogP2.56
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid (CID 99779407) is 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid is Cn1cnc2cc(CNCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid?
The InChIKey is KLIZWHUXWJIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-20-11-19-15-8-13(4-7-16(15)20)10-18-9-12-2-5-14(6-3-12)17(21)22/h2-8,11,18H,9-10H2,1H3,(H,21,22).
What are the key properties of 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid?
4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylbenzimidazol-5-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 99779407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).