2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C18H23NO3 — CID 135413104

IUPAC2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H23NO3/c1-5-12(19-13-8-6-7-9-16(13)22-4)17-14(20)10-18(2,3)11-15(17)21/h6-9,20H,5,10-11H2,1-4H3/b19-12+
InChIKeyFWEHJEMUVSHBSG-XDHOZWIPSA-N
MW301.39 g/mol
LogP4.38
Rot. Bonds4

About 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135413104) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135413104
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H23NO3/c1-5-12(19-13-8-6-7-9-16(13)22-4)17-14(20)10-18(2,3)11-15(17)21/h6-9,20H,5,10-11H2,1-4H3/b19-12+
InChIKeyFWEHJEMUVSHBSG-XDHOZWIPSA-N
XLogP4.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-Methoxyanilino)ethylidene]-5-phenylcyclohexane-1,3-dione
CID 135438901
2-{[(2-Ethoxyphenyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135401660
2-{[(3-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135473481
2-[1-(2-Methoxyanilino)butylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401396
2-[(2-Methoxyanilino)methylene]-5-phenylcyclohexane-1,3-dione
CID 135401652
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135460473
2-(2-(2-Methoxyphenyl)hydrazono)-5,5-dimethylcyclohexane-1,3-dione
CID 135465306
2-[N-(2,6-dimethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 136499014
3-hydroxy-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]-5-(3-methylphenyl)cyclohex-2-en-1-one
CID 136499021
3-hydroxy-5-(3-methoxyphenyl)-2-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]cyclohex-2-en-1-one
CID 136499022
3-hydroxy-5-(3-methoxyphenyl)-2-[C-methyl-N-(2-methylphenyl)carbonimidoyl]cyclohex-2-en-1-one
CID 136499027
2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155528926

Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135413104) is 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\c1ccccc1OC)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FWEHJEMUVSHBSG-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-12(19-13-8-6-7-9-16(13)22-4)17-14(20)10-18(2,3)11-15(17)21/h6-9,20H,5,10-11H2,1-4H3/b19-12+.
What are the key properties of 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135413104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).