4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid

C16H23NO2 — CID 114485403

IUPAC4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
SMILESCCC1CCCN(Cc2ccc(C(=O)O)cc2C)C1
InChIInChI=1S/C16H23NO2/c1-3-13-5-4-8-17(10-13)11-15-7-6-14(16(18)19)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,19)
InChIKeyZZUYAMXEAQSYNQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.32
Rot. Bonds4

About 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid

4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 114485403) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
PubChem CID114485403
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
SMILESCCC1CCCN(Cc2ccc(C(=O)O)cc2C)C1
InChIInChI=1S/C16H23NO2/c1-3-13-5-4-8-17(10-13)11-15-7-6-14(16(18)19)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,19)
InChIKeyZZUYAMXEAQSYNQ-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
[4-[(3-ethylpiperidin-1-yl)methyl]-3-methylphenyl]methanamine
CID 114478616
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
3-bromo-4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 107227881
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452216

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid (CID 114485403) is 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid is CCC1CCCN(Cc2ccc(C(=O)O)cc2C)C1.
What is the InChIKey of 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is ZZUYAMXEAQSYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-13-5-4-8-17(10-13)11-15-7-6-14(16(18)19)9-12(15)2/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid?
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.32, 4 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)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).