(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide

C21H25N3O2 — CID 9304552

IUPAC(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-9-11-18(12-10-15)23-21(26)19(16-6-3-2-4-7-16)24-13-5-8-17(14-24)20(22)25/h2-4,6-7,9-12,17,19H,5,8,13-14H2,1H3,(H2,22,25)(H,23,26)/t17-,19-/m0/s1
InChIKeyKCFSZLRQVRHDOF-HKUYNNGSSA-N
MW351.45 g/mol
LogP2.87
Rot. Bonds5

About (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide

(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 9304552) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
PubChem CID9304552
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-9-11-18(12-10-15)23-21(26)19(16-6-3-2-4-7-16)24-13-5-8-17(14-24)20(22)25/h2-4,6-7,9-12,17,19H,5,8,13-14H2,1H3,(H2,22,25)(H,23,26)/t17-,19-/m0/s1
InChIKeyKCFSZLRQVRHDOF-HKUYNNGSSA-N
XLogP2.87
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide
CID 9267870
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 30126358
(2S)-N-(4-fluorophenyl)-2-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylacetamide
CID 26047039
1-[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 52538543
2-(4-chlorophenyl)-N-(4-methylphenyl)-2-piperidin-1-ylacetamide
CID 3904428
ethyl (3S)-1-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724508
1-(1-anilino-1-oxo-3-phenylbutan-2-yl)piperidine-3-carboxylic acid
CID 57152690
1-(2-amino-1-phenylethyl)piperidine-3-carboxamide
CID 55017302
(2S)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-2-phenylacetamide
CID 51673367
(2R)-N-(4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657072
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100950

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide (CID 9304552) is (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is KCFSZLRQVRHDOF-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-9-11-18(12-10-15)23-21(26)19(16-6-3-2-4-7-16)24-13-5-8-17(14-24)20(22)25/h2-4,6-7,9-12,17,19H,5,8,13-14H2,1H3,(H2,22,25)(H,23,26)/t17-,19-/m0/s1.
What are the key properties of (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 2.87, 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-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 9304552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).