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

C16H21N3O3 — CID 39068899

IUPAC6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(C)CC1)CC(=O)O2
InChIInChI=1S/C16H21N3O3/c1-12-3-4-14-13(9-12)19(11-16(21)22-14)10-15(20)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyFNARFVFDSHMHBT-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.49
Rot. Bonds2

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

6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one (PubChem CID 39068899) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
PubChem CID39068899
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(C)CC1)CC(=O)O2
InChIInChI=1S/C16H21N3O3/c1-12-3-4-14-13(9-12)19(11-16(21)22-14)10-15(20)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyFNARFVFDSHMHBT-UHFFFAOYSA-N
XLogP0.49
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068799
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-3H-1,4-benzoxazin-2-one
CID 39068783
6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068797
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
N-(2-hydroxyethyl)-N-methyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068916
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-butyl-N-ethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068863

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one (CID 39068899) is 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one is Cc1ccc2c(c1)N(CC(=O)N1CCN(C)CC1)CC(=O)O2.
What is the InChIKey of 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The InChIKey is FNARFVFDSHMHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-3-4-14-13(9-12)19(11-16(21)22-14)10-15(20)18-7-5-17(2)6-8-18/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one has a molecular weight of 303.36 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39068899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).