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

C18H20N2O — CID 42942670

IUPAC3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1c1ccncc1
InChIInChI=1S/C18H20N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,10-13,17H,4,7-9,14H2
InChIKeyFAIXHKJFKBVDRI-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.38
Rot. Bonds4

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

3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one (PubChem CID 42942670) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
PubChem CID42942670
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC1c1ccncc1
InChIInChI=1S/C18H20N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,10-13,17H,4,7-9,14H2
InChIKeyFAIXHKJFKBVDRI-UHFFFAOYSA-N
XLogP3.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one (CID 42942670) is 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one is O=C(CCc1ccccc1)N1CCCC1c1ccncc1.
What is the InChIKey of 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
The InChIKey is FAIXHKJFKBVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18(9-8-15-5-2-1-3-6-15)20-14-4-7-17(20)16-10-12-19-13-11-16/h1-3,5-6,10-13,17H,4,7-9,14H2.
What are the key properties of 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one?
3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 42942670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).