2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid

C17H23N3O2 — CID 100586739

IUPAC2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CCCCN1CCCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C17H23N3O2/c1-12-5-2-3-9-20(12)10-4-6-16-18-14-8-7-13(17(21)22)11-15(14)19-16/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,19)(H,21,22)/t12-/m1/s1
InChIKeySTTOTRGXICYGMA-GFCCVEGCSA-N
MW301.39 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid

2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 100586739) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID100586739
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid
SMILESC[C@@H]1CCCCN1CCCc1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C17H23N3O2/c1-12-5-2-3-9-20(12)10-4-6-16-18-14-8-7-13(17(21)22)11-15(14)19-16/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,19)(H,21,22)/t12-/m1/s1
InChIKeySTTOTRGXICYGMA-GFCCVEGCSA-N
XLogP3.07
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methylpiperidin-1-yl)propyl]-3H-benzimidazole-5-carboxylic acid
CID 133240177
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
3-(1H-benzimidazol-2-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 51081190
4-[[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]carbamoyl]benzoic acid
CID 163266294
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
8-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-3H-benzimidazol-5-yl]quinoline
CID 11382727
6-(6-methoxy-3-pyridinyl)-2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1H-benzimidazole
CID 11772050
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid (CID 100586739) is 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid is C[C@@H]1CCCCN1CCCc1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is STTOTRGXICYGMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-5-2-3-9-20(12)10-4-6-16-18-14-8-7-13(17(21)22)11-15(14)19-16/h7-8,11-12H,2-6,9-10H2,1H3,(H,18,19)(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 100586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).