1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one

C14H19NO3 — CID 95051833

IUPAC1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C14H19NO3/c1-10-4-5-13-12(8-10)15(9-11(2)18-13)14(16)6-7-17-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyNTINNDXFMAIHRI-NSHDSACASA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds3

About 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one

1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one (PubChem CID 95051833) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
PubChem CID95051833
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1C[C@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C14H19NO3/c1-10-4-5-13-12(8-10)15(9-11(2)18-13)14(16)6-7-17-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyNTINNDXFMAIHRI-NSHDSACASA-N
XLogP2.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[(4-propoxyphenyl)methyl]butanamide
CID 22512883
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 53016784
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 95051883
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-ethoxyphenyl)methyl]-4-oxobutanamide
CID 22512885
N-[(1R)-1-(1-adamantyl)ethyl]-4-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678797
methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
CID 125130880
1-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 119033097
2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 129392948
N-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512875
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one (CID 95051833) is 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one is COCCC(=O)N1C[C@H](C)Oc2ccc(C)cc21.
What is the InChIKey of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one?
The InChIKey is NTINNDXFMAIHRI-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-5-13-12(8-10)15(9-11(2)18-13)14(16)6-7-17-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one?
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one has a molecular weight of 249.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 95051833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).