2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide

C23H28ClIN2O3 — CID 165164047

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C23H28ClN2O3.HI/c1-23(2,22(28)25-13-15-26(3,4)16-14-25)29-20-11-7-18(8-12-20)21(27)17-5-9-19(24)10-6-17;/h5-12H,13-16H2,1-4H3;1H/q+1;/p-1
InChIKeyLNMIKQOLCOAHRJ-UHFFFAOYSA-M
MW542.85 g/mol
LogP0.65
Rot. Bonds5

About 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide

2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide (PubChem CID 165164047) has the molecular formula C23H28ClIN2O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
PubChem CID165164047
Molecular FormulaC23H28ClIN2O3
Molecular Weight542.85 g/mol
Exact Mass542.08
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CC[N+](C)(C)CC1.[I-]
InChIInChI=1S/C23H28ClN2O3.HI/c1-23(2,22(28)25-13-15-26(3,4)16-14-25)29-20-11-7-18(8-12-20)21(27)17-5-9-19(24)10-6-17;/h5-12H,13-16H2,1-4H3;1H/q+1;/p-1
InChIKeyLNMIKQOLCOAHRJ-UHFFFAOYSA-M
XLogP0.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.85
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 167632774
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346370
2-(4-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 25474118
2-(4-chlorophenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 24615476
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662
2-(4-chlorophenoxy)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)-2-methylpropan-1-one
CID 71785134
2-[4-(4-fluorobenzoyl)phenoxy]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 154646222
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;1-methylpiperazine
CID 131847127
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257975
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
5-amino-2-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazin-1-yl]benzonitrile
CID 56772590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide (CID 165164047) is 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CC[N+](C)(C)CC1.[I-].
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide?
The InChIKey is LNMIKQOLCOAHRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28ClN2O3.HI/c1-23(2,22(28)25-13-15-26(3,4)16-14-25)29-20-11-7-18(8-12-20)21(27)17-5-9-19(24)10-6-17;/h5-12H,13-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide?
2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide has a molecular weight of 542.85 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methylpropan-1-one iodide is sourced from PubChem (CID 165164047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).