2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C26H37N3O4 — CID 135513622

IUPAC2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIInChI=1S/C26H37N3O4/c1-3-4-5-6-26(32)29-15-13-28(14-16-29)12-11-27-19-23-24(30)17-21(18-25(23)31)20-7-9-22(33-2)10-8-20/h7-10,19,21,30H,3-6,11-18H2,1-2H3/b27-19+
InChIKeyQMGWSRIHUGDFRF-ZXVVBBHZSA-N
MW455.60 g/mol
LogP3.75
Rot. Bonds10

About 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135513622) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135513622
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1
InChIInChI=1S/C26H37N3O4/c1-3-4-5-6-26(32)29-15-13-28(14-16-29)12-11-27-19-23-24(30)17-21(18-25(23)31)20-7-9-22(33-2)10-8-20/h7-10,19,21,30H,3-6,11-18H2,1-2H3/b27-19+
InChIKeyQMGWSRIHUGDFRF-ZXVVBBHZSA-N
XLogP3.75
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135513622) is 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is QMGWSRIHUGDFRF-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-3-4-5-6-26(32)29-15-13-28(14-16-29)12-11-27-19-23-24(30)17-21(18-25(23)31)20-7-9-22(33-2)10-8-20/h7-10,19,21,30H,3-6,11-18H2,1-2H3/b27-19+.
What are the key properties of 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 455.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135513622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).