2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C22H31NO4 — CID 135447553

IUPAC2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,24H,6-7,10-11,13-14H2,1-5H3/b23-16+
InChIKeyCAXPOHQBALYQLO-XQNSMLJCSA-N
MW373.49 g/mol
LogP4.69
Rot. Bonds8

About 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135447553) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135447553
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,24H,6-7,10-11,13-14H2,1-5H3/b23-16+
InChIKeyCAXPOHQBALYQLO-XQNSMLJCSA-N
XLogP4.69
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135447553) is 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is CAXPOHQBALYQLO-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,24H,6-7,10-11,13-14H2,1-5H3/b23-16+.
What are the key properties of 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 373.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135447553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).