4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

C20H21N3O2 — CID 75615869

IUPAC4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCn1c(C2CCN(Cc3ccc(C(=O)O)cc3)C2)nc2ccccc21
InChIInChI=1S/C20H21N3O2/c1-22-18-5-3-2-4-17(18)21-19(22)16-10-11-23(13-16)12-14-6-8-15(9-7-14)20(24)25/h2-9,16H,10-13H2,1H3,(H,24,25)
InChIKeyLSWGZKHENBSJLO-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.26
Rot. Bonds4

About 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid

4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 75615869) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID75615869
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESCn1c(C2CCN(Cc3ccc(C(=O)O)cc3)C2)nc2ccccc21
InChIInChI=1S/C20H21N3O2/c1-22-18-5-3-2-4-17(18)21-19(22)16-10-11-23(13-16)12-14-6-8-15(9-7-14)20(24)25/h2-9,16H,10-13H2,1H3,(H,24,25)
InChIKeyLSWGZKHENBSJLO-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 51137878
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
CID 75615874
4-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 22716378
2-[4-[[(3S)-3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 99950414
4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
(3,4-diethoxyphenyl)-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947166
[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 91947140
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
2-[3-[[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56915361
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
3-methyl-2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]imidazo[4,5-b]pyridine
CID 53191327

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid (CID 75615869) is 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is Cn1c(C2CCN(Cc3ccc(C(=O)O)cc3)C2)nc2ccccc21.
What is the InChIKey of 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is LSWGZKHENBSJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22-18-5-3-2-4-17(18)21-19(22)16-10-11-23(13-16)12-14-6-8-15(9-7-14)20(24)25/h2-9,16H,10-13H2,1H3,(H,24,25).
What are the key properties of 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid?
4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 335.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).