2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one

C25H31N3O2 — CID 11502343

IUPAC2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one
SMILESCCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N3O2/c1-2-15-28-24(26-23-10-5-4-9-22(23)25(28)29)20-11-13-21(14-12-20)30-19-8-18-27-16-6-3-7-17-27/h4-5,9-14H,2-3,6-8,15-19H2,1H3
InChIKeyDEFFFKJRIRMECG-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.73
Rot. Bonds8

About 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one

2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one (PubChem CID 11502343) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one
PubChem CID11502343
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one
SMILESCCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C25H31N3O2/c1-2-15-28-24(26-23-10-5-4-9-22(23)25(28)29)20-11-13-21(14-12-20)30-19-8-18-27-16-6-3-7-17-27/h4-5,9-14H,2-3,6-8,15-19H2,1H3
InChIKeyDEFFFKJRIRMECG-UHFFFAOYSA-N
XLogP4.73
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one (CID 11502343) is 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one?
The canonical SMILES for 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one is CCCn1c(-c2ccc(OCCCN3CCCCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one?
The InChIKey is DEFFFKJRIRMECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-2-15-28-24(26-23-10-5-4-9-22(23)25(28)29)20-11-13-21(14-12-20)30-19-8-18-27-16-6-3-7-17-27/h4-5,9-14H,2-3,6-8,15-19H2,1H3.
What are the key properties of 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one?
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one has a molecular weight of 405.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 11502343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).