4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid

C17H23NO3 — CID 82071367

IUPAC4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-2-15-5-3-4-12-18(15)16(19)11-8-13-6-9-14(10-7-13)17(20)21/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,20,21)
InChIKeyAIYPRZMUGNMCCH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.11
Rot. Bonds5

About 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid

4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 82071367) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID82071367
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-2-15-5-3-4-12-18(15)16(19)11-8-13-6-9-14(10-7-13)17(20)21/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,20,21)
InChIKeyAIYPRZMUGNMCCH-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylpiperidin-1-yl)-3-(4-morpholin-4-ylphenyl)propan-1-one
CID 110649365
4-[3-oxo-3-(2-propan-2-ylpiperidin-1-yl)propyl]benzoic acid
CID 119185460
4-[3-oxo-3-(2-propan-2-ylpyrrolidin-1-yl)propyl]benzoic acid
CID 119180819
1-(2-ethylpiperidin-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110295013
1-[(2S)-2-ethylpiperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 94337272
1-(2-ethylpiperidin-1-yl)-3-(3-phenylpropylamino)propan-1-one
CID 109030915
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
2-[1-[3-(4-fluorophenyl)propanoyl]piperidin-2-yl]acetic acid
CID 61010514
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
benzyl 4-(2-ethylpiperidin-1-yl)-4-oxobutanoate
CID 138554546
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid (CID 82071367) is 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid is CCC1CCCCN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is AIYPRZMUGNMCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-15-5-3-4-12-18(15)16(19)11-8-13-6-9-14(10-7-13)17(20)21/h6-7,9-10,15H,2-5,8,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 82071367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).