2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C22H31NO5 — CID 135465226

IUPAC2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(C/C(=N\CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,24-25H,5-6,9-11,13-14H2,1-4H3/b23-16+
InChIKeyTWLUGFNVGWZSFF-XQNSMLJCSA-N
MW389.49 g/mol
LogP3.66
Rot. Bonds9

About 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135465226) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135465226
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(C/C(=N\CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIInChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,24-25H,5-6,9-11,13-14H2,1-4H3/b23-16+
InChIKeyTWLUGFNVGWZSFF-XQNSMLJCSA-N
XLogP3.66
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135465226) is 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOc1ccc(C/C(=N\CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC.
What is the InChIKey of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is TWLUGFNVGWZSFF-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-27-19-8-7-15(12-20(19)28-6-2)11-16(23-9-10-24)21-17(25)13-22(3,4)14-18(21)26/h7-8,12,24-25H,5-6,9-11,13-14H2,1-4H3/b23-16+.
What are the key properties of 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 389.49 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(3,4-diethoxyphenyl)methyl]-N-(2-hydroxyethyl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135465226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).