3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid

C23H28N2O3 — CID 122101341

IUPAC3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(CC(=O)Nc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c26-22(17-25-14-6-9-19(16-25)12-13-23(27)28)24-21-11-5-4-10-20(21)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,24,26)(H,27,28)
InChIKeyDOFJXEXDHMNYHP-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.79
Rot. Bonds8

About 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid

3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101341) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid
PubChem CID122101341
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(CC(=O)Nc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c26-22(17-25-14-6-9-19(16-25)12-13-23(27)28)24-21-11-5-4-10-20(21)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,24,26)(H,27,28)
InChIKeyDOFJXEXDHMNYHP-UHFFFAOYSA-N
XLogP3.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzylphenyl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 39902316
N-(2-aminophenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 107227195
3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101339
N-(2-benzylphenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8900246
3-[1-[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101268
3-[(3R)-1-[2-[2-(difluoromethylsulfonyl)anilino]-2-oxoethyl]piperidin-3-yl]propanamide
CID 52526985
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
(3S)-N-(2-benzylphenyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 96541051
3-[1-[2-[2-(2,6-dimethylphenoxy)ethylamino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101119
3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
3-(2-benzylanilino)-3-oxopropanoic acid
CID 62230739
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 110877824

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid (CID 122101341) is 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(CC(=O)Nc2ccccc2Cc2ccccc2)C1.
What is the InChIKey of 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid?
The InChIKey is DOFJXEXDHMNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-22(17-25-14-6-9-19(16-25)12-13-23(27)28)24-21-11-5-4-10-20(21)15-18-7-2-1-3-8-18/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,24,26)(H,27,28).
What are the key properties of 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-benzylanilino)-2-oxoethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).