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

C25H27N3O2 — CID 162658474

IUPACphenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C25H27N3O2/c29-25(21-5-2-1-3-6-21)22-7-9-24(10-8-22)30-20-4-15-27-16-18-28(19-17-27)23-11-13-26-14-12-23/h1-3,5-14H,4,15-20H2
InChIKeyLYWZAHSTSRSSRK-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.90
Rot. Bonds8

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

phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone (PubChem CID 162658474) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
PubChem CID162658474
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namephenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1
InChIInChI=1S/C25H27N3O2/c29-25(21-5-2-1-3-6-21)22-7-9-24(10-8-22)30-20-4-15-27-16-18-28(19-17-27)23-11-13-26-14-12-23/h1-3,5-14H,4,15-20H2
InChIKeyLYWZAHSTSRSSRK-UHFFFAOYSA-N
XLogP3.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.90
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 phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The IUPAC name of phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone (CID 162658474) is phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone is O=C(c1ccccc1)c1ccc(OCCCN2CCN(c3ccncc3)CC2)cc1.
What is the InChIKey of phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
The InChIKey is LYWZAHSTSRSSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-25(21-5-2-1-3-6-21)22-7-9-24(10-8-22)30-20-4-15-27-16-18-28(19-17-27)23-11-13-26-14-12-23/h1-3,5-14H,4,15-20H2.
What are the key properties of phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone?
phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone has a molecular weight of 401.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 162658474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).