(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone

C25H26ClN3O2 — CID 162651034

IUPAC(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C25H26ClN3O2/c26-22-6-2-20(3-7-22)25(30)21-4-8-24(9-5-21)31-19-1-14-28-15-17-29(18-16-28)23-10-12-27-13-11-23/h2-13H,1,14-19H2
InChIKeyPSQXDRFQNCOTQI-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.56
Rot. Bonds8

About (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone

(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone (PubChem CID 162651034) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
PubChem CID162651034
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C25H26ClN3O2/c26-22-6-2-20(3-7-22)25(30)21-4-8-24(9-5-21)31-19-1-14-28-15-17-29(18-16-28)23-10-12-27-13-11-23/h2-13H,1,14-19H2
InChIKeyPSQXDRFQNCOTQI-UHFFFAOYSA-N
XLogP4.56
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone (CID 162651034) is (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone is O=C(c1ccc(Cl)cc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The InChIKey is PSQXDRFQNCOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c26-22-6-2-20(3-7-22)25(30)21-4-8-24(9-5-21)31-19-1-14-28-15-17-29(18-16-28)23-10-12-27-13-11-23/h2-13H,1,14-19H2.
What are the key properties of (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
(4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone has a molecular weight of 435.96 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 162651034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).