1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide

C28H31N3O2 — CID 41227222

IUPAC1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O2/c1-20-13-14-21(2)25(19-20)30-28(33)26(22-9-5-3-6-10-22)31-17-15-23(16-18-31)27(32)29-24-11-7-4-8-12-24/h3-14,19,23,26H,15-18H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyWJJMKBPCVDAWRD-SANMLTNESA-N
MW441.58 g/mol
LogP5.33
Rot. Bonds6

About 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide

1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 41227222) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
PubChem CID41227222
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C28H31N3O2/c1-20-13-14-21(2)25(19-20)30-28(33)26(22-9-5-3-6-10-22)31-17-15-23(16-18-31)27(32)29-24-11-7-4-8-12-24/h3-14,19,23,26H,15-18H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKeyWJJMKBPCVDAWRD-SANMLTNESA-N
XLogP5.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227219
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 41112937
1-[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41183176
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
(2R)-N-(2,5-dimethylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641777
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9360237
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641796
1-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 52538543
1-(2-anilino-2-oxo-1-phenylethyl)piperidine-4-carboxylic acid;hydrochloride
CID 119907322
1-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-N-phenylpiperidine-4-carboxamide
CID 9134665

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide (CID 41227222) is 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide is Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is WJJMKBPCVDAWRD-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-13-14-21(2)25(19-20)30-28(33)26(22-9-5-3-6-10-22)31-17-15-23(16-18-31)27(32)29-24-11-7-4-8-12-24/h3-14,19,23,26H,15-18H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1.
What are the key properties of 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide?
1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 41227222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).