1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone

C18H19NO2 — CID 95898964

IUPAC1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2c3ccccc3OC[C@@H]2C)cc1
InChIInChI=1S/C18H19NO2/c1-13-7-9-15(10-8-13)11-18(20)19-14(2)12-21-17-6-4-3-5-16(17)19/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyTYRUUPNIIZQBDS-AWEZNQCLSA-N
MW281.36 g/mol
LogP3.35
Rot. Bonds2

About 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone

1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone (PubChem CID 95898964) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
PubChem CID95898964
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2c3ccccc3OC[C@@H]2C)cc1
InChIInChI=1S/C18H19NO2/c1-13-7-9-15(10-8-13)11-18(20)19-14(2)12-21-17-6-4-3-5-16(17)19/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyTYRUUPNIIZQBDS-AWEZNQCLSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
2-(3-fluorophenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110729565
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(2,4-dimethyl-1,3-oxazol-5-yl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71924779
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
2-(4-hydroxyphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 78838862
2-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 41066115
N,N,2-trimethyl-5-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]furan-3-sulfonamide
CID 97029245
N,N,2-trimethyl-5-(3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)furan-3-sulfonamide
CID 91644275

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone (CID 95898964) is 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2c3ccccc3OC[C@@H]2C)cc1.
What is the InChIKey of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is TYRUUPNIIZQBDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO2/c1-13-7-9-15(10-8-13)11-18(20)19-14(2)12-21-17-6-4-3-5-16(17)19/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone?
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 281.36 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 95898964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).