2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C18H23NO3 — CID 7358649

IUPAC2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC/N=C/C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3/b19-12+
InChIKeyGYMVFMVRVJVJTJ-XDHOZWIPSA-N
MW301.39 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7358649) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7358649
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(CC/N=C/C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3/b19-12+
InChIKeyGYMVFMVRVJVJTJ-XDHOZWIPSA-N
XLogP2.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
2-[1-hydroxy-2-(4-methoxyphenyl)ethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 170984767
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
CID 7335078
5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
CID 7030765
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
(Z)-3-[2-[4-[3-(4-methoxyphenyl)propoxy]phenyl]ethylimino]prop-1-en-1-amine
CID 162357928
(6R)-6-[(4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-one
CID 102215285
1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 167652584

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7358649) is 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(CC/N=C/C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is GYMVFMVRVJVJTJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2)10-16(20)15(17(21)11-18)12-19-9-8-13-4-6-14(22-3)7-5-13/h4-7,12,15H,8-11H2,1-3H3/b19-12+.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 301.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7358649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).