(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide

C23H34N2O3 — CID 10937920

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C23H34N2O3/c1-4-23(2,3)20(26)22(28)25-17-11-9-15-19(25)21(27)24-16-10-8-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJQJKGMGWZBDEAO-IBGZPJMESA-N
MW386.54 g/mol
LogP3.51
Rot. Bonds9

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide (PubChem CID 10937920) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
PubChem CID10937920
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C23H34N2O3/c1-4-23(2,3)20(26)22(28)25-17-11-9-15-19(25)21(27)24-16-10-8-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJQJKGMGWZBDEAO-IBGZPJMESA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
1-[2-[difluoro-(3-phenylpropylamino)methyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 163737262
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
[2-oxo-2-[(2S)-2-(3-phenylpropylcarbamoyl)piperidin-1-yl]ethyl]sulfanylmethylphosphonic acid
CID 11189178
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxamide
CID 58590731
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide (CID 10937920) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)NCCCCc1ccccc1.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide?
The InChIKey is JQJKGMGWZBDEAO-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34N2O3/c1-4-23(2,3)20(26)22(28)25-17-11-9-15-19(25)21(27)24-16-10-8-14-18-12-6-5-7-13-18/h5-7,12-13,19H,4,8-11,14-17H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide is sourced from PubChem (CID 10937920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).