2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid

C20H22N4O2 — CID 171780051

IUPAC2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCn1c(CN2CCN(c3ccccc3C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C20H22N4O2/c1-22-18-9-5-3-7-16(18)21-19(22)14-23-10-12-24(13-11-23)17-8-4-2-6-15(17)20(25)26/h2-9H,10-14H2,1H3,(H,25,26)
InChIKeyILLMIXLZIOVPTL-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.59
Rot. Bonds4

About 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid

2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 171780051) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
PubChem CID171780051
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCn1c(CN2CCN(c3ccccc3C(=O)O)CC2)nc2ccccc21
InChIInChI=1S/C20H22N4O2/c1-22-18-9-5-3-7-16(18)21-19(22)14-23-10-12-24(13-11-23)17-8-4-2-6-15(17)20(25)26/h2-9H,10-14H2,1H3,(H,25,26)
InChIKeyILLMIXLZIOVPTL-UHFFFAOYSA-N
XLogP2.59
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
CID 24849789
1-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzimidazole
CID 46225320
4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443603
hydrazine;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-[(E)-prop-1-enyl]benzenecarboximidamide
CID 167443549
[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124814185
4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443750
ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
CID 167443695
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
[4-(2-methoxyphenyl)piperazin-1-yl]-[(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 124785355
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]benzoic acid
CID 28802287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid (CID 171780051) is 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid is Cn1c(CN2CCN(c3ccccc3C(=O)O)CC2)nc2ccccc21.
What is the InChIKey of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is ILLMIXLZIOVPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-22-18-9-5-3-7-16(18)21-19(22)14-23-10-12-24(13-11-23)17-8-4-2-6-15(17)20(25)26/h2-9H,10-14H2,1H3,(H,25,26).
What are the key properties of 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid?
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 171780051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).