2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C23H31FN3O3+ — CID 7099307

IUPAC2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)C1
InChIInChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,19H,7-15H2,1-2H3/p+1/b25-16+
InChIKeyNBPZMHUPPDAVQP-PCLIKHOPSA-O
MW416.52 g/mol
LogP0.74
Rot. Bonds6

About 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7099307) has the molecular formula C23H31FN3O3+ and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7099307
Molecular FormulaC23H31FN3O3+
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)C1
InChIInChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,19H,7-15H2,1-2H3/p+1/b25-16+
InChIKeyNBPZMHUPPDAVQP-PCLIKHOPSA-O
XLogP0.74
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.74
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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Related Compounds

4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
CID 7304203
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
2-(4-fluorophenyl)-1-(4-propan-2-yloxypiperidin-1-yl)ethanone
CID 110725389
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110802701
N-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 108559477
N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-methylbutanamide
CID 110820768
2-(4-fluorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721522

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7099307) is 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(/C=N/CC[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)C1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is NBPZMHUPPDAVQP-PCLIKHOPSA-O. The full InChI is InChI=1S/C23H30FN3O3/c1-23(2)14-20(28)19(21(29)15-23)16-25-7-8-26-9-11-27(12-10-26)22(30)13-17-3-5-18(24)6-4-17/h3-6,16,19H,7-15H2,1-2H3/p+1/b25-16+.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 416.52 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7099307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).