2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione

C21H27FN3O3+ — CID 7029267

IUPAC2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,19H,6-13H2,1H3/p+1/b23-14+
InChIKeyPTXIHPFWCQYPIQ-OEAKJJBVSA-O
MW388.46 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione

2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione (PubChem CID 7029267) has the molecular formula C21H27FN3O3+ and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione
PubChem CID7029267
Molecular FormulaC21H27FN3O3+
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,19H,6-13H2,1H3/p+1/b23-14+
InChIKeyPTXIHPFWCQYPIQ-OEAKJJBVSA-O
XLogP0.28
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione (CID 7029267) is 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione is CC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione?
The InChIKey is PTXIHPFWCQYPIQ-OEAKJJBVSA-O. The full InChI is InChI=1S/C21H26FN3O3/c1-15(26)25-10-8-24(9-11-25)7-6-23-14-19-20(27)12-17(13-21(19)28)16-2-4-18(22)5-3-16/h2-5,14,17,19H,6-13H2,1H3/p+1/b23-14+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione?
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione has a molecular weight of 388.46 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7029267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).