2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C18H23NO2 — CID 135442001

IUPAC2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccc(C)c(C)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H23NO2/c1-11-6-7-14(8-12(11)2)19-13(3)17-15(20)9-18(4,5)10-16(17)21/h6-8,20H,9-10H2,1-5H3/b19-13+
InChIKeyMETJVUJHFMJFTQ-CPNJWEJPSA-N
MW285.39 g/mol
LogP4.60
Rot. Bonds2

About 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135442001) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135442001
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccc(C)c(C)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H23NO2/c1-11-6-7-14(8-12(11)2)19-13(3)17-15(20)9-18(4,5)10-16(17)21/h6-8,20H,9-10H2,1-5H3/b19-13+
InChIKeyMETJVUJHFMJFTQ-CPNJWEJPSA-N
XLogP4.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135442001) is 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is C/C(=N\c1ccc(C)c(C)c1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is METJVUJHFMJFTQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11-6-7-14(8-12(11)2)19-13(3)17-15(20)9-18(4,5)10-16(17)21/h6-8,20H,9-10H2,1-5H3/b19-13+.
What are the key properties of 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3,4-dimethylphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).