3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid

C23H25N3O3 — CID 167686172

IUPAC3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid
SMILESCc1cccc2[nH]c(C3CCCN(C(=O)c4ccccc4CCC(=O)O)C3)nc12
InChIInChI=1S/C23H25N3O3/c1-15-6-4-10-19-21(15)25-22(24-19)17-8-5-13-26(14-17)23(29)18-9-3-2-7-16(18)11-12-20(27)28/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,24,25)(H,27,28)
InChIKeySCUVQRBAYRWFJK-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.91
Rot. Bonds5

About 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid

3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid (PubChem CID 167686172) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid
PubChem CID167686172
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid
SMILESCc1cccc2[nH]c(C3CCCN(C(=O)c4ccccc4CCC(=O)O)C3)nc12
InChIInChI=1S/C23H25N3O3/c1-15-6-4-10-19-21(15)25-22(24-19)17-8-5-13-26(14-17)23(29)18-9-3-2-7-16(18)11-12-20(27)28/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,24,25)(H,27,28)
InChIKeySCUVQRBAYRWFJK-UHFFFAOYSA-N
XLogP3.91
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-indol-2-yl-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70713768
2-(methylamino)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 56875048
4,6-dimethyl-3-[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 95226071
[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 97149967
(2,5-dimethylpyrazol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70773564
[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97118844
[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 96582134
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 70719611
1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 70768103
[(3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 97141987
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]ethanone
CID 70746246
tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid (CID 167686172) is 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid is Cc1cccc2[nH]c(C3CCCN(C(=O)c4ccccc4CCC(=O)O)C3)nc12.
What is the InChIKey of 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid?
The InChIKey is SCUVQRBAYRWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-6-4-10-19-21(15)25-22(24-19)17-8-5-13-26(14-17)23(29)18-9-3-2-7-16(18)11-12-20(27)28/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid?
3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]propanoic acid is sourced from PubChem (CID 167686172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).