3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one

C25H31N3O2 — CID 11704156

IUPAC3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCCC2)cc1
InChIInChI=1S/C25H31N3O2/c1-20-26-24-11-6-5-10-23(24)25(29)28(20)21-12-14-22(15-13-21)30-19-9-18-27-16-7-3-2-4-8-17-27/h5-6,10-15H,2-4,7-9,16-19H2,1H3
InChIKeyQMOOZQNZSGJZTJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.73
Rot. Bonds6

About 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one

3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one (PubChem CID 11704156) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
PubChem CID11704156
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCCC2)cc1
InChIInChI=1S/C25H31N3O2/c1-20-26-24-11-6-5-10-23(24)25(29)28(20)21-12-14-22(15-13-21)30-19-9-18-27-16-7-3-2-4-8-17-27/h5-6,10-15H,2-4,7-9,16-19H2,1H3
InChIKeyQMOOZQNZSGJZTJ-UHFFFAOYSA-N
XLogP4.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one (CID 11704156) is 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(OCCCN2CCCCCCC2)cc1.
What is the InChIKey of 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one?
The InChIKey is QMOOZQNZSGJZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-20-26-24-11-6-5-10-23(24)25(29)28(20)21-12-14-22(15-13-21)30-19-9-18-27-16-7-3-2-4-8-17-27/h5-6,10-15H,2-4,7-9,16-19H2,1H3.
What are the key properties of 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one?
3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one has a molecular weight of 405.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(azocan-1-yl)propoxy]phenyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 11704156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).