1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride

C19H28Cl2FN3O3 — CID 119836964

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)CNCC3CCCO3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C19H26FN3O3.2ClH/c1-14(24)15-4-5-18(17(20)11-15)22-6-8-23(9-7-22)19(25)13-21-12-16-3-2-10-26-16;;/h4-5,11,16,21H,2-3,6-10,12-13H2,1H3;2*1H
InChIKeyKNOCBAJUAVCDBX-UHFFFAOYSA-N
MW436.36 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride (PubChem CID 119836964) has the molecular formula C19H28Cl2FN3O3 and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
PubChem CID119836964
Molecular FormulaC19H28Cl2FN3O3
Molecular Weight436.36 g/mol
Exact Mass435.15
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
SMILESCC(=O)c1ccc(N2CCN(C(=O)CNCC3CCCO3)CC2)c(F)c1.Cl.Cl
InChIInChI=1S/C19H26FN3O3.2ClH/c1-14(24)15-4-5-18(17(20)11-15)22-6-8-23(9-7-22)19(25)13-21-12-16-3-2-10-26-16;;/h4-5,11,16,21H,2-3,6-10,12-13H2,1H3;2*1H
InChIKeyKNOCBAJUAVCDBX-UHFFFAOYSA-N
XLogP2.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119827710
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride
CID 119843545
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone
CID 108994268
1-(azepan-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 7437129
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
(2R)-1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119914016
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678235
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride (CID 119836964) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride is CC(=O)c1ccc(N2CCN(C(=O)CNCC3CCCO3)CC2)c(F)c1.Cl.Cl.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
The InChIKey is KNOCBAJUAVCDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3.2ClH/c1-14(24)15-4-5-18(17(20)11-15)22-6-8-23(9-7-22)19(25)13-21-12-16-3-2-10-26-16;;/h4-5,11,16,21H,2-3,6-10,12-13H2,1H3;2*1H.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride has a molecular weight of 436.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119836964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).