3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one

C23H27ClN4O — CID 118728524

IUPAC3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN4O/c24-19-8-10-20(11-9-19)27-16-14-26(15-17-27)12-4-1-5-13-28-18-25-22-7-3-2-6-21(22)23(28)29/h2-3,6-11,18H,1,4-5,12-17H2
InChIKeyIDPNQWSNDOTCKF-UHFFFAOYSA-N
MW410.95 g/mol
LogP4.04
Rot. Bonds7

About 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one

3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one (PubChem CID 118728524) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one
PubChem CID118728524
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClN4O/c24-19-8-10-20(11-9-19)27-16-14-26(15-17-27)12-4-1-5-13-28-18-25-22-7-3-2-6-21(22)23(28)29/h2-3,6-11,18H,1,4-5,12-17H2
InChIKeyIDPNQWSNDOTCKF-UHFFFAOYSA-N
XLogP4.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.04
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-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one?
The IUPAC name of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one (CID 118728524) is 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one.
What is the SMILES notation for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one?
The canonical SMILES for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one is O=c1c2ccccc2ncn1CCCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one?
The InChIKey is IDPNQWSNDOTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c24-19-8-10-20(11-9-19)27-16-14-26(15-17-27)12-4-1-5-13-28-18-25-22-7-3-2-6-21(22)23(28)29/h2-3,6-11,18H,1,4-5,12-17H2.
What are the key properties of 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one?
3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one has a molecular weight of 410.95 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]quinazolin-4-one is sourced from PubChem (CID 118728524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).