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

C20H27N3O3 — CID 135426194

IUPAC3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-26-17-4-2-15(3-5-17)16-12-19(24)18(20(25)13-16)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,16,21,24H,6-13H2,1H3/b22-14+
InChIKeyQNDGQLIBDKKHJR-HYARGMPZSA-N
MW357.45 g/mol
LogP1.93
Rot. Bonds6

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

3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135426194) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
PubChem CID135426194
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1
InChIInChI=1S/C20H27N3O3/c1-26-17-4-2-15(3-5-17)16-12-19(24)18(20(25)13-16)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,16,21,24H,6-13H2,1H3/b22-14+
InChIKeyQNDGQLIBDKKHJR-HYARGMPZSA-N
XLogP1.93
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.93
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 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one (CID 135426194) is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is QNDGQLIBDKKHJR-HYARGMPZSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-26-17-4-2-15(3-5-17)16-12-19(24)18(20(25)13-16)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,16,21,24H,6-13H2,1H3/b22-14+.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 357.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-piperazin-1-ylethyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135426194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).