1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide

C22H33N3O3 — CID 59107691

IUPAC1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NCCCCc1cccnc1
InChIInChI=1S/C22H33N3O3/c1-4-22(2,3)19(26)21(28)25-15-8-6-12-18(25)20(27)24-14-7-5-10-17-11-9-13-23-16-17/h9,11,13,16,18H,4-8,10,12,14-15H2,1-3H3,(H,24,27)
InChIKeyAOSKFDSVVWUMLV-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.91
Rot. Bonds9

About 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide

1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide (PubChem CID 59107691) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
PubChem CID59107691
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NCCCCc1cccnc1
InChIInChI=1S/C22H33N3O3/c1-4-22(2,3)19(26)21(28)25-15-8-6-12-18(25)20(27)24-14-7-5-10-17-11-9-13-23-16-17/h9,11,13,16,18H,4-8,10,12,14-15H2,1-3H3,(H,24,27)
InChIKeyAOSKFDSVVWUMLV-UHFFFAOYSA-N
XLogP2.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
1-(cyclopropanecarbonyl)-N-[3-(pyridin-3-ylamino)propyl]piperidine-2-carboxamide
CID 118775464
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088
tert-butyl 2-(1,7-dipyridin-3-ylheptan-4-ylcarbamoyl)piperidine-1-carboxylate
CID 91569312
1-methyl-N-[3-(pyridin-3-ylamino)propyl]azepane-2-carboxamide
CID 72889342
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 11810430
3,3-dimethyl-1-[(2R)-2-methyl-1,3-thiazolidin-3-yl]pentane-1,2-dione;3-(3-hydroperoxypropyl)pyridine
CID 142008714
tert-butyl 2-[(4-pyridin-3-ylbutanoylamino)carbamoyl]pyrrolidine-1-carboxylate
CID 139893835
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 42813442

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide (CID 59107691) is 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NCCCCc1cccnc1.
What is the InChIKey of 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide?
The InChIKey is AOSKFDSVVWUMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-22(2,3)19(26)21(28)25-15-8-6-12-18(25)20(27)24-14-7-5-10-17-11-9-13-23-16-17/h9,11,13,16,18H,4-8,10,12,14-15H2,1-3H3,(H,24,27).
What are the key properties of 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide?
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide has a molecular weight of 387.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide is sourced from PubChem (CID 59107691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).