4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

C16H25N3O — CID 60850960

IUPAC4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C16H25N3O/c1-13(2)18-10-4-8-16(20)19-11-5-7-15(19)14-6-3-9-17-12-14/h3,6,9,12-13,15,18H,4-5,7-8,10-11H2,1-2H3
InChIKeyNZODQEGFQPSLJS-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.52
Rot. Bonds6

About 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 60850960) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
PubChem CID60850960
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C16H25N3O/c1-13(2)18-10-4-8-16(20)19-11-5-7-15(19)14-6-3-9-17-12-14/h3,6,9,12-13,15,18H,4-5,7-8,10-11H2,1-2H3
InChIKeyNZODQEGFQPSLJS-UHFFFAOYSA-N
XLogP2.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
6-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)octan-1-one
CID 154735172
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
6-amino-4,4-dimethyl-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 65290350
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propanenitrile
CID 121204678
3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
CID 129491996
2,2-dimethyl-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)butanoic acid
CID 65302628
2-[3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 42921889
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (CID 60850960) is 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is CC(C)NCCCC(=O)N1CCCC1c1cccnc1.
What is the InChIKey of 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is NZODQEGFQPSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)18-10-4-8-16(20)19-11-5-7-15(19)14-6-3-9-17-12-14/h3,6,9,12-13,15,18H,4-5,7-8,10-11H2,1-2H3.
What are the key properties of 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 275.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 60850960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).