6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C18H19ClN2O2 — CID 66716755

IUPAC6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)Cc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C18H19ClN2O2/c1-12-18(22)20-16-9-14(5-8-17(16)23-12)11-21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyYXNDUHHTASWEMQ-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.69
Rot. Bonds4

About 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 66716755) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID66716755
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)Cc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C18H19ClN2O2/c1-12-18(22)20-16-9-14(5-8-17(16)23-12)11-21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22)
InChIKeyYXNDUHHTASWEMQ-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
6-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716721
2-methyl-6-[[methyl(pyridin-2-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 66716709
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 66716755) is 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN(C)Cc3ccc(Cl)cc3)cc2NC1=O.
What is the InChIKey of 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YXNDUHHTASWEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-12-18(22)20-16-9-14(5-8-17(16)23-12)11-21(2)10-13-3-6-15(19)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,20,22).
What are the key properties of 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 330.82 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).