(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide

C22H27N3O2 — CID 9267870

IUPAC(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/t18-,20-/m0/s1
InChIKeyRXRROCHGBLSSAP-ICSRJNTNSA-N
MW365.48 g/mol
LogP3.18
Rot. Bonds5

About (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide

(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 9267870) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
PubChem CID9267870
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)c1
InChIInChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/t18-,20-/m0/s1
InChIKeyRXRROCHGBLSSAP-ICSRJNTNSA-N
XLogP3.18
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
CID 9304552
N-(3,5-dimethylphenyl)-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 51167515
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
(2S)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 51673367
1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 41112937
(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidin-1-ium-3-carboxamide
CID 9267869
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
1-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-pentylpiperidine-4-carboxamide
CID 55828595
ethyl (3S)-1-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724508
1-(2-amino-1-phenylethyl)piperidine-3-carboxamide
CID 55017302
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 2563626
(2R)-N-(3,5-dimethylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylacetamide
CID 30736150

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide (CID 9267870) is (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide is Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)c1.
What is the InChIKey of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is RXRROCHGBLSSAP-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15-11-16(2)13-19(12-15)24-22(27)20(17-7-4-3-5-8-17)25-10-6-9-18(14-25)21(23)26/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H2,23,26)(H,24,27)/t18-,20-/m0/s1.
What are the key properties of (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 9267870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).