1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid

C21H24N2O3 — CID 170414123

IUPAC1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
SMILESCN1CCC(CC(=O)N(c2ccccc2)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C21H24N2O3/c1-22-14-12-21(13-15-22,20(25)26)16-19(24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,25,26)
InChIKeyXAQSRQRKJXGDHO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.54
Rot. Bonds5

About 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid

1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 170414123) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
PubChem CID170414123
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
SMILESCN1CCC(CC(=O)N(c2ccccc2)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C21H24N2O3/c1-22-14-12-21(13-15-22,20(25)26)16-19(24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,25,26)
InChIKeyXAQSRQRKJXGDHO-UHFFFAOYSA-N
XLogP3.54
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylate
CID 170355482
1-methyl-4-(2-phenylethyl)piperidine-4-carboxylic acid
CID 10037618
1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355410
1-methyl-4-(2-oxopropyl)azepane-4-carboxylic acid
CID 115028358
1-methyl-4-(N-propanoylanilino)piperidine-4-carboxamide
CID 15075641
4-(fluoromethyl)-1-methylpiperidine-4-carboxylic acid
CID 83816581
3-ethyl-1-[2-(N-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63148892
4-[2-(2-fluoro-N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170342174
2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
CID 134064776
N-methyl-4-(N-[2-(4-methylpiperazin-1-yl)acetyl]anilino)-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 57197993
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
N,N-bis(4-aminophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 70061638

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid (CID 170414123) is 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid is CN1CCC(CC(=O)N(c2ccccc2)c2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid?
The InChIKey is XAQSRQRKJXGDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22-14-12-21(13-15-22,20(25)26)16-19(24)23(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,25,26).
What are the key properties of 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid?
1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).