2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one

C21H21ClN4O2 — CID 136527132

IUPAC2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C21H21ClN4O2/c1-14(20-23-18-5-3-2-4-17(18)21(28)24-20)25-10-11-26(19(27)13-25)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24,28)
InChIKeyBHSDYVHYUFRWHR-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.98
Rot. Bonds4

About 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one

2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 136527132) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID136527132
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C21H21ClN4O2/c1-14(20-23-18-5-3-2-4-17(18)21(28)24-20)25-10-11-26(19(27)13-25)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24,28)
InChIKeyBHSDYVHYUFRWHR-UHFFFAOYSA-N
XLogP2.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-benzyl-3,3-dimethylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 136523930
2-[1-(3-oxopiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135997912
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135846060
2-[(1S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135722471
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135620653
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
2-[1-(3-oxo-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
CID 137205793
2-[1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-3H-quinazolin-4-one
CID 137270981
2-[(1R)-1-(4-benzylpiperidin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135612926
2-[(1R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135954337
2-[(1R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3H-quinazolin-4-one
CID 136733854

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 136527132) is 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one is CC(c1nc2ccccc2c(=O)[nH]1)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is BHSDYVHYUFRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14(20-23-18-5-3-2-4-17(18)21(28)24-20)25-10-11-26(19(27)13-25)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3,(H,23,24,28).
What are the key properties of 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 396.88 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).