2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride

C21H25ClN2O2 — CID 44725654

IUPAC2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride
SMILESO=C(CN1CCC[NH+](CC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H24N2O2.ClH/c24-20(18-8-3-1-4-9-18)16-22-12-7-13-23(15-14-22)17-21(25)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H
InChIKeyFKXHBMOGJSGINX-UHFFFAOYSA-N
MW372.90 g/mol
LogP-1.65
Rot. Bonds6

About 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride

2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride (PubChem CID 44725654) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride.

Molecular Properties

Compound Name2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride
PubChem CID44725654
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride
SMILESO=C(CN1CCC[NH+](CC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H24N2O2.ClH/c24-20(18-8-3-1-4-9-18)16-22-12-7-13-23(15-14-22)17-21(25)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H
InChIKeyFKXHBMOGJSGINX-UHFFFAOYSA-N
XLogP-1.65
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride 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-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride?
The IUPAC name of 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride (CID 44725654) is 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride.
What is the SMILES notation for 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride?
The canonical SMILES for 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride is O=C(CN1CCC[NH+](CC(=O)c2ccccc2)CC1)c1ccccc1.[Cl-].
What is the InChIKey of 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride?
The InChIKey is FKXHBMOGJSGINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c24-20(18-8-3-1-4-9-18)16-22-12-7-13-23(15-14-22)17-21(25)19-10-5-2-6-11-19;/h1-6,8-11H,7,12-17H2;1H.
What are the key properties of 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride?
2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride has a molecular weight of 372.90 g/mol, XLogP of -1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenacyl-1,4-diazepan-1-ium-1-yl)-1-phenylethanone chloride is sourced from PubChem (CID 44725654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).