4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid

C17H24N2O3 — CID 97210621

IUPAC4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)C(=O)CN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-3-18(2)16(20)12-19-10-4-5-15(11-19)13-6-8-14(9-7-13)17(21)22/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyRXODHQYMEKGWIE-OAHLLOKOSA-N
MW304.39 g/mol
LogP2.04
Rot. Bonds5

About 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid

4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid (PubChem CID 97210621) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
PubChem CID97210621
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid
SMILESCCN(C)C(=O)CN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H24N2O3/c1-3-18(2)16(20)12-19-10-4-5-15(11-19)13-6-8-14(9-7-13)17(21)22/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyRXODHQYMEKGWIE-OAHLLOKOSA-N
XLogP2.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-[(3R)-1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 97194980
2-[1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198082
4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[(3R)-3-phenylpiperidin-1-yl]acetamide
CID 97113286
N-methyl-N-(1,2-oxazol-5-ylmethyl)-2-[(3S)-3-phenylpiperidin-1-yl]acetamide
CID 97113287
2-[3-(4-chlorophenyl)piperidin-1-yl]acetic acid
CID 131892982
N-ethyl-2-(3-formylpiperidin-1-yl)-N-methylacetamide
CID 62655686
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid (CID 97210621) is 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid is CCN(C)C(=O)CN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid?
The InChIKey is RXODHQYMEKGWIE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-18(2)16(20)12-19-10-4-5-15(11-19)13-6-8-14(9-7-13)17(21)22/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid?
4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97210621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).