4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one

C19H28N2O — CID 91921252

IUPAC4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(8-4-7-16-5-2-1-3-6-16)21-13-10-17(11-14-21)18-9-12-20-15-18/h1-3,5-6,17-18,20H,4,7-15H2
InChIKeyKZIDCESTTLMEPL-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.86
Rot. Bonds5

About 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one

4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one (PubChem CID 91921252) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one
PubChem CID91921252
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCC(C2CCNC2)CC1
InChIInChI=1S/C19H28N2O/c22-19(8-4-7-16-5-2-1-3-6-16)21-13-10-17(11-14-21)18-9-12-20-15-18/h1-3,5-6,17-18,20H,4,7-15H2
InChIKeyKZIDCESTTLMEPL-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one (CID 91921252) is 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one is O=C(CCCc1ccccc1)N1CCC(C2CCNC2)CC1.
What is the InChIKey of 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one?
The InChIKey is KZIDCESTTLMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c22-19(8-4-7-16-5-2-1-3-6-16)21-13-10-17(11-14-21)18-9-12-20-15-18/h1-3,5-6,17-18,20H,4,7-15H2.
What are the key properties of 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one?
4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one has a molecular weight of 300.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(4-pyrrolidin-3-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 91921252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).