1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one

C24H37ClN2O — CID 3046533

IUPAC1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one
SMILESCCCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCCCC2)CC1
InChIInChI=1S/C24H37ClN2O/c1-2-3-11-23(28)24(21-9-7-10-22(25)20-21)12-18-27(19-13-24)17-8-16-26-14-5-4-6-15-26/h7,9-10,20H,2-6,8,11-19H2,1H3
InChIKeySUSISYJIFHVMBA-UHFFFAOYSA-N
MW405.03 g/mol
LogP5.31
Rot. Bonds9

About 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one

1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one (PubChem CID 3046533) has the molecular formula C24H37ClN2O and a molecular weight of 405.03 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one
PubChem CID3046533
Molecular FormulaC24H37ClN2O
Molecular Weight405.03 g/mol
Exact Mass404.26
IUPAC Name1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one
SMILESCCCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCCCC2)CC1
InChIInChI=1S/C24H37ClN2O/c1-2-3-11-23(28)24(21-9-7-10-22(25)20-21)12-18-27(19-13-24)17-8-16-26-14-5-4-6-15-26/h7,9-10,20H,2-6,8,11-19H2,1H3
InChIKeySUSISYJIFHVMBA-UHFFFAOYSA-N
XLogP5.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.03
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one (CID 3046533) is 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one is CCCCC(=O)C1(c2cccc(Cl)c2)CCN(CCCN2CCCCC2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one?
The InChIKey is SUSISYJIFHVMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O/c1-2-3-11-23(28)24(21-9-7-10-22(25)20-21)12-18-27(19-13-24)17-8-16-26-14-5-4-6-15-26/h7,9-10,20H,2-6,8,11-19H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one?
1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one has a molecular weight of 405.03 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-1-(3-piperidin-1-ylpropyl)piperidin-4-yl]pentan-1-one is sourced from PubChem (CID 3046533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).