2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one

C26H32N4O2 — CID 163690719

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
SMILESCCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1
InChIInChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+
InChIKeyRDSDSKHTAHXJQB-TURZUDJPSA-N
MW432.57 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one

2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one (PubChem CID 163690719) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
PubChem CID163690719
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
SMILESCCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1
InChIInChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+
InChIKeyRDSDSKHTAHXJQB-TURZUDJPSA-N
XLogP3.72
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.72
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 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one (CID 163690719) is 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one is CCN1CCN(CC/N=C/C2=C(O)CC(c3ccc(-c4ccncc4)cc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
The InChIKey is RDSDSKHTAHXJQB-TURZUDJPSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-29-13-15-30(16-14-29)12-11-28-19-24-25(31)17-23(18-26(24)32)21-5-3-20(4-6-21)22-7-9-27-10-8-22/h3-10,19,23,31H,2,11-18H2,1H3/b28-19+.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one?
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one has a molecular weight of 432.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163690719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).