1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one

C31H44N2O3 — CID 73346061

IUPAC1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H44N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-10,12-17H,1-8,11,18-26H2
InChIKeyREBWTRDQCCIPKR-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.01
Rot. Bonds14

About 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one

1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one (PubChem CID 73346061) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
PubChem CID73346061
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
SMILESO=C(CCc1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C31H44N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-10,12-17H,1-8,11,18-26H2
InChIKeyREBWTRDQCCIPKR-UHFFFAOYSA-N
XLogP6.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethylcarbamic acid
CID 166791828
1-[3-[4-(4-fluorobutoxy)phenyl]propyl]pyrrolidine;6-(4-methoxyphenyl)-6-oxohexanamide
CID 143865998
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
6-(4-methoxyphenyl)-6-oxohexanamide;4-[2-[4-(3-pyrrolidin-1-ylpropyl)phenoxy]ethoxy]benzonitrile
CID 143934806
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
N-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 76905275
1-[3-(4-hexoxyphenyl)propyl]pyrrolidine;5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 143934832

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The IUPAC name of 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one (CID 73346061) is 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one.
What is the SMILES notation for 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The canonical SMILES for 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one is O=C(CCc1ccc(OCCCN2CCCCC2)cc1)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
The InChIKey is REBWTRDQCCIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3/c34-31(28-12-16-30(17-13-28)36-26-8-24-33-21-5-2-6-22-33)18-11-27-9-14-29(15-10-27)35-25-7-23-32-19-3-1-4-20-32/h9-10,12-17H,1-8,11,18-26H2.
What are the key properties of 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one?
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one has a molecular weight of 492.70 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one is sourced from PubChem (CID 73346061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).