4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

C21H22ClN3O3 — CID 5055436

IUPAC4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3Cl)CC1)C(=O)CO2
InChIInChI=1S/C21H22ClN3O3/c1-15-6-7-19-18(12-15)25(21(27)14-28-19)13-20(26)24-10-8-23(9-11-24)17-5-3-2-4-16(17)22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVUPHOCIJQCEBML-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.72
Rot. Bonds3

About 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one

4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (PubChem CID 5055436) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
PubChem CID5055436
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3Cl)CC1)C(=O)CO2
InChIInChI=1S/C21H22ClN3O3/c1-15-6-7-19-18(12-15)25(21(27)14-28-19)13-20(26)24-10-8-23(9-11-24)17-5-3-2-4-16(17)22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVUPHOCIJQCEBML-UHFFFAOYSA-N
XLogP2.72
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 3640515
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-morpholin-4-ylphenyl)acetamide
CID 41316268
6-hydroxy-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063360
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one (CID 5055436) is 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccc3Cl)CC1)C(=O)CO2.
What is the InChIKey of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is VUPHOCIJQCEBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-15-6-7-19-18(12-15)25(21(27)14-28-19)13-20(26)24-10-8-23(9-11-24)17-5-3-2-4-16(17)22/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one?
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 399.88 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 5055436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).