3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one

C21H22N4O2 — CID 1071260

IUPAC3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(15-25-16-22-19-9-5-4-8-18(19)21(25)27)24-12-10-23(11-13-24)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyNBCQAPQXUOCJHL-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.74
Rot. Bonds4

About 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 1071260) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID1071260
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4O2/c26-20(15-25-16-22-19-9-5-4-8-18(19)21(25)27)24-12-10-23(11-13-24)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2
InChIKeyNBCQAPQXUOCJHL-UHFFFAOYSA-N
XLogP1.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one (CID 1071260) is 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is NBCQAPQXUOCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(15-25-16-22-19-9-5-4-8-18(19)21(25)27)24-12-10-23(11-13-24)14-17-6-2-1-3-7-17/h1-9,16H,10-15H2.
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one?
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 362.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 1071260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).