(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone

C19H25NO2 — CID 10236502

IUPAC(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone
SMILESCC1CCCCC1C(=O)/C=C1/NC(C)(C)Oc2ccccc21
InChIInChI=1S/C19H25NO2/c1-13-8-4-5-9-14(13)17(21)12-16-15-10-6-7-11-18(15)22-19(2,3)20-16/h6-7,10-14,20H,4-5,8-9H2,1-3H3/b16-12+
InChIKeyGNCLHVMCCFQGDC-FOWTUZBSSA-N
MW299.41 g/mol
LogP4.14
Rot. Bonds2

About (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone

(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone (PubChem CID 10236502) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone
PubChem CID10236502
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone
SMILESCC1CCCCC1C(=O)/C=C1/NC(C)(C)Oc2ccccc21
InChIInChI=1S/C19H25NO2/c1-13-8-4-5-9-14(13)17(21)12-16-15-10-6-7-11-18(15)22-19(2,3)20-16/h6-7,10-14,20H,4-5,8-9H2,1-3H3/b16-12+
InChIKeyGNCLHVMCCFQGDC-FOWTUZBSSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 10286847
(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylsulfanylphenyl)ethanone
CID 10286546
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
(2R)-2-methyl-3-methylidene-1-benzofuran-2-carboxylic acid
CID 86339718
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
2-imino-1-(6-methylbenzo[c]chromen-6-yl)ethanone
CID 57231777
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
N,2-dimethyl-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 112818417
N-cyclopentyl-1'-methyl-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220241
N-methyl-N-(2-methylcyclohexyl)furan-2-carboxamide
CID 42951861
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone?
The IUPAC name of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone (CID 10236502) is (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone.
What is the SMILES notation for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone?
The canonical SMILES for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone is CC1CCCCC1C(=O)/C=C1/NC(C)(C)Oc2ccccc21.
What is the InChIKey of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone?
The InChIKey is GNCLHVMCCFQGDC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H25NO2/c1-13-8-4-5-9-14(13)17(21)12-16-15-10-6-7-11-18(15)22-19(2,3)20-16/h6-7,10-14,20H,4-5,8-9H2,1-3H3/b16-12+.
What are the key properties of (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone?
(2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone has a molecular weight of 299.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethyl-3H-1,3-benzoxazin-4-ylidene)-1-(2-methylcyclohexyl)ethanone is sourced from PubChem (CID 10236502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).