1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid

C16H19N3O3 — CID 118766556

IUPAC1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H19N3O3/c1-2-16(15(21)22)8-5-9-19(10-16)14(20)13-17-11-6-3-4-7-12(11)18-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,18)(H,21,22)
InChIKeyMNQOKIJYSKMDEB-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.28
Rot. Bonds3

About 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid

1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 118766556) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID118766556
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H19N3O3/c1-2-16(15(21)22)8-5-9-19(10-16)14(20)13-17-11-6-3-4-7-12(11)18-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,18)(H,21,22)
InChIKeyMNQOKIJYSKMDEB-UHFFFAOYSA-N
XLogP2.28
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123
1-(benzylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63138228
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
(3R)-3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 97154063
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid (CID 118766556) is 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is MNQOKIJYSKMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-16(15(21)22)8-5-9-19(10-16)14(20)13-17-11-6-3-4-7-12(11)18-13/h3-4,6-7H,2,5,8-10H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid?
1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 118766556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).