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

C17H22N2O2 — CID 135459164

IUPAC2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H22N2O2/c1-4-13(19-12-7-5-11(18)6-8-12)16-14(20)9-17(2,3)10-15(16)21/h5-8,20H,4,9-10,18H2,1-3H3/b19-13+
InChIKeyUOJYLDPYLNDYMM-CPNJWEJPSA-N
MW286.38 g/mol
LogP3.95
Rot. Bonds3

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

2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135459164) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135459164
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H22N2O2/c1-4-13(19-12-7-5-11(18)6-8-12)16-14(20)9-17(2,3)10-15(16)21/h5-8,20H,4,9-10,18H2,1-3H3/b19-13+
InChIKeyUOJYLDPYLNDYMM-CPNJWEJPSA-N
XLogP3.95
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135459164) is 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is UOJYLDPYLNDYMM-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-13(19-12-7-5-11(18)6-8-12)16-14(20)9-17(2,3)10-15(16)21/h5-8,20H,4,9-10,18H2,1-3H3/b19-13+.
What are the key properties of 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 286.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-aminophenyl)-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135459164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).