1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid

C16H21N3O2 — CID 42880083

IUPAC1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid
SMILESCCCn1c(N2CCCC(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-2-9-19-14-8-4-3-7-13(14)17-16(19)18-10-5-6-12(11-18)15(20)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyNFSGEDMARZPVKU-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.75
Rot. Bonds4

About 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid

1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 42880083) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid
PubChem CID42880083
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid
SMILESCCCn1c(N2CCCC(C(=O)O)C2)nc2ccccc21
InChIInChI=1S/C16H21N3O2/c1-2-9-19-14-8-4-3-7-13(14)17-16(19)18-10-5-6-12(11-18)15(20)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyNFSGEDMARZPVKU-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2-methoxyethyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 93015076
N-(3-methoxypropyl)-1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46106619
(3S)-1-(1-butylbenzimidazol-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 93016402
(3S)-1-(1-butylbenzimidazol-2-yl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 93016409
N-butan-2-yl-1-(1-butylbenzimidazol-2-yl)piperidine-3-carboxamide
CID 46108681
(3S)-1-(1-butylbenzimidazol-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 93016426
(3S)-1-[1-(3-methylbutyl)benzimidazol-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 93015133
1-(1-butylbenzimidazol-2-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 46108668
1-(1-butylbenzimidazol-2-yl)-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 42880667
methyl 2-[[(3R)-1-(1-ethylbenzimidazol-2-yl)piperidine-3-carbonyl]amino]acetate
CID 51494618
[1-(1-methylbenzimidazol-2-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166603413
N-benzyl-1-[1-(2-methylpropyl)benzimidazol-2-yl]piperidine-3-carboxamide
CID 46106509

Frequently Asked Questions

What is the IUPAC name of 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid (CID 42880083) is 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid is CCCn1c(N2CCCC(C(=O)O)C2)nc2ccccc21.
What is the InChIKey of 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is NFSGEDMARZPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-9-19-14-8-4-3-7-13(14)17-16(19)18-10-5-6-12(11-18)15(20)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid?
1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 42880083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).