2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one

C23H28N4O — CID 136523930

IUPAC2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C23H28N4O/c1-17(21-24-20-12-8-7-11-19(20)22(28)25-21)26-13-14-27(23(2,3)16-26)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,25,28)
InChIKeyVSMBAWUIBLULNL-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one

2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 136523930) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
PubChem CID136523930
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccccc2)C(C)(C)C1
InChIInChI=1S/C23H28N4O/c1-17(21-24-20-12-8-7-11-19(20)22(28)25-21)26-13-14-27(23(2,3)16-26)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,25,28)
InChIKeyVSMBAWUIBLULNL-UHFFFAOYSA-N
XLogP3.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one (CID 136523930) is 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one is CC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccccc2)C(C)(C)C1.
What is the InChIKey of 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is VSMBAWUIBLULNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17(21-24-20-12-8-7-11-19(20)22(28)25-21)26-13-14-27(23(2,3)16-26)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,24,25,28).
What are the key properties of 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one?
2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 376.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136523930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).