4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid

C15H21NO2 — CID 62135276

IUPAC4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
SMILESCCC1CCCN(c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO2/c1-3-12-5-4-8-16(10-12)13-6-7-14(15(17)18)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyRSQINNXDCYXILP-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.32
Rot. Bonds3

About 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid

4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid (PubChem CID 62135276) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
PubChem CID62135276
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
SMILESCCC1CCCN(c2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C15H21NO2/c1-3-12-5-4-8-16(10-12)13-6-7-14(15(17)18)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,18)
InChIKeyRSQINNXDCYXILP-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277
[4-(3-ethylpiperidin-1-yl)-2-methylphenyl]methanamine
CID 62135363
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
2-bromo-4-[3-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107282373
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
2-(3-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43430341
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
5-(4-ethylazepan-1-yl)pyridine-2-carboxylic acid
CID 113321639
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid (CID 62135276) is 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid is CCC1CCCN(c2ccc(C(=O)O)c(C)c2)C1.
What is the InChIKey of 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid?
The InChIKey is RSQINNXDCYXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12-5-4-8-16(10-12)13-6-7-14(15(17)18)11(2)9-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid?
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 62135276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).