3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one

C20H26N2O4 — CID 135435901

IUPAC3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCOCC3)=C(O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-25-17-4-2-15(3-5-17)16-12-19(23)18(20(24)13-16)14-21-6-7-22-8-10-26-11-9-22/h2-5,14,16,23H,6-13H2,1H3/b21-14+
InChIKeyYPQALWDGDMCAOA-KGENOOAVSA-N
MW358.44 g/mol
LogP2.36
Rot. Bonds6

About 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135435901) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135435901
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCOCC3)=C(O)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-25-17-4-2-15(3-5-17)16-12-19(23)18(20(24)13-16)14-21-6-7-22-8-10-26-11-9-22/h2-5,14,16,23H,6-13H2,1H3/b21-14+
InChIKeyYPQALWDGDMCAOA-KGENOOAVSA-N
XLogP2.36
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
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 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135435901) is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN3CCOCC3)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is YPQALWDGDMCAOA-KGENOOAVSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-17-4-2-15(3-5-17)16-12-19(23)18(20(24)13-16)14-21-6-7-22-8-10-26-11-9-22/h2-5,14,16,23H,6-13H2,1H3/b21-14+.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 358.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-morpholin-4-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135435901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).