3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one

C22H25ClN4O — CID 5242341

IUPAC3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O/c23-18-6-5-7-19(16-18)26-14-12-25(13-15-26)10-3-4-11-27-17-24-21-9-2-1-8-20(21)22(27)28/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyXGTCJFHULKEJKG-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.65
Rot. Bonds6

About 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one

3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one (PubChem CID 5242341) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one
PubChem CID5242341
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN4O/c23-18-6-5-7-19(16-18)26-14-12-25(13-15-26)10-3-4-11-27-17-24-21-9-2-1-8-20(21)22(27)28/h1-2,5-9,16-17H,3-4,10-15H2
InChIKeyXGTCJFHULKEJKG-UHFFFAOYSA-N
XLogP3.65
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.65
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 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one (CID 5242341) is 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one?
The InChIKey is XGTCJFHULKEJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c23-18-6-5-7-19(16-18)26-14-12-25(13-15-26)10-3-4-11-27-17-24-21-9-2-1-8-20(21)22(27)28/h1-2,5-9,16-17H,3-4,10-15H2.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one?
3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one has a molecular weight of 396.92 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 5242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).