6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine

C20H23ClN2O — CID 149256926

IUPAC6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
SMILES[2H]C([2H])(/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1)C(C)(C)C
InChIInChI=1S/C20H23ClN2O/c1-19(2,3)13-22-18-23-17-11-10-15(21)12-16(17)20(4,24-18)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23)/i13D2
InChIKeyXOLZUKUFECJZFL-KLTYLHELSA-N
MW344.88 g/mol
LogP5.45
Rot. Bonds2

About 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine

6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine (PubChem CID 149256926) has the molecular formula C20H23ClN2O and a molecular weight of 344.88 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.

Molecular Properties

Compound Name6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
PubChem CID149256926
Molecular FormulaC20H23ClN2O
Molecular Weight344.88 g/mol
Exact Mass344.16
IUPAC Name6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine
SMILES[2H]C([2H])(/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1)C(C)(C)C
InChIInChI=1S/C20H23ClN2O/c1-19(2,3)13-22-18-23-17-11-10-15(21)12-16(17)20(4,24-18)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23)/i13D2
InChIKeyXOLZUKUFECJZFL-KLTYLHELSA-N
XLogP5.45
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine 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

(4R)-N-ethyl-4,8-dimethyl-4-phenyl-1H-3,1-benzoxazin-2-imine
CID 164671389
6-chloro-2,4-dimethyl-4-phenyl-3,1-benzoxazine;hydrochloride
CID 169431883
zinc;1-(2-amino-5-chlorophenyl)ethanone;(1S)-1-(2-amino-5-chlorophenyl)-1-phenylethanol;benzene;(4S)-6-chloro-N-ethyl-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine;1-[4-chloro-2-[(1S)-1-hydroxy-1-phenylethyl]phenyl]-3-ethylthiourea;N-(4-chlorophenyl)acetamide;isothiocyanatoethane;tetrachlorotitanium
CID 158093554
2,7-dichloro-4b,9b-diphenyl-5,10-dihydroindolo[3,2-b]indole
CID 3711438
ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
4-[[5-chloro-3-(2-methoxyphenyl)-2-oxo-1H-indol-3-yl]amino]-3,3-dimethylbutanoic acid
CID 174402555
3-(2,5-dichlorophenyl)-4-hydroxy-5-methyl-5-phenylfuran-2-one
CID 54721464
[3-(6-chloro-4-methyl-2-oxo-1H-3,1-benzoxazin-4-yl)-4-fluorophenyl]-methylcarbamic acid
CID 68717758
2,7-dichloro-9-hexyl-9-phenylfluorene
CID 59711127
6-chloro-4-methyl-4-phenyl-3,1-benzothiazin-2-amine
CID 154097398
(3S)-5-chloro-3-hydroxy-3-[(2S)-1-oxo-1-phenylpropan-2-yl]-1H-indol-2-one
CID 957683

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The IUPAC name of 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine (CID 149256926) is 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine.
What is the SMILES notation for 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The canonical SMILES for 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine is [2H]C([2H])(/N=C1\Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1)C(C)(C)C.
What is the InChIKey of 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
The InChIKey is XOLZUKUFECJZFL-KLTYLHELSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-19(2,3)13-22-18-23-17-11-10-15(21)12-16(17)20(4,24-18)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,22,23)/i13D2.
What are the key properties of 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine?
6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine has a molecular weight of 344.88 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dideuterio-2,2-dimethylpropyl)-4-methyl-4-phenyl-1H-3,1-benzoxazin-2-imine is sourced from PubChem (CID 149256926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).