6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one

C18H23ClN2O4 — CID 28816091

IUPAC6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)CCl)cc2N(CCN2CCOCC2)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-18(2)17(23)21(6-5-20-7-9-24-10-8-20)14-11-13(15(22)12-19)3-4-16(14)25-18/h3-4,11H,5-10,12H2,1-2H3
InChIKeyVNXGLZPPOCKWLD-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.94
Rot. Bonds5

About 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one

6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 28816091) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
PubChem CID28816091
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)CCl)cc2N(CCN2CCOCC2)C1=O
InChIInChI=1S/C18H23ClN2O4/c1-18(2)17(23)21(6-5-20-7-9-24-10-8-20)14-11-13(15(22)12-19)3-4-16(14)25-18/h3-4,11H,5-10,12H2,1-2H3
InChIKeyVNXGLZPPOCKWLD-UHFFFAOYSA-N
XLogP1.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(2-chloroacetyl)-2,2,4-trimethyl-1,4-benzoxazin-3-one
CID 28815822
4-benzyl-6-(2-chloroacetyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816147
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-(2-phenylethyl)-1,4-benzoxazin-3-one
CID 1450878
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
4-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-6-(morpholine-4-carbonyl)-1,4-benzoxazin-3-one
CID 23742355
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82339908
6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one (CID 28816091) is 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)CCl)cc2N(CCN2CCOCC2)C1=O.
What is the InChIKey of 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is VNXGLZPPOCKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-18(2)17(23)21(6-5-20-7-9-24-10-8-20)14-11-13(15(22)12-19)3-4-16(14)25-18/h3-4,11H,5-10,12H2,1-2H3.
What are the key properties of 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one?
6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 366.85 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroacetyl)-2,2-dimethyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).