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

C22H25N3O4 — CID 39068783

IUPAC4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2CC(=O)Oc3ccc(C)cc32)CC1
InChIInChI=1S/C22H25N3O4/c1-16-7-8-20-18(13-16)25(15-22(27)29-20)14-21(26)24-11-9-23(10-12-24)17-5-3-4-6-19(17)28-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyKIXXNPHJARLQGP-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.08
Rot. Bonds4

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

4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one (PubChem CID 39068783) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
PubChem CID39068783
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
SMILESCOc1ccccc1N1CCN(C(=O)CN2CC(=O)Oc3ccc(C)cc32)CC1
InChIInChI=1S/C22H25N3O4/c1-16-7-8-20-18(13-16)25(15-22(27)29-20)14-21(26)24-11-9-23(10-12-24)17-5-3-4-6-19(17)28-2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyKIXXNPHJARLQGP-UHFFFAOYSA-N
XLogP2.08
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068799
6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068797
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 39068831
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9336093
2-(2,5-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109004130
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
3-(2-methoxy-5-methylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47877476
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one?
The IUPAC name of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one (CID 39068783) is 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one is COc1ccccc1N1CCN(C(=O)CN2CC(=O)Oc3ccc(C)cc32)CC1.
What is the InChIKey of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one?
The InChIKey is KIXXNPHJARLQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16-7-8-20-18(13-16)25(15-22(27)29-20)14-21(26)24-11-9-23(10-12-24)17-5-3-4-6-19(17)28-2/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one?
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one has a molecular weight of 395.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39068783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).