1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride

C16H22ClF2N3O3 — CID 119771193

IUPAC1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H21F2N3O3.ClH/c1-24-9-4-19-11-15(22)20-5-7-21(8-6-20)16(23)13-3-2-12(17)10-14(13)18;/h2-3,10,19H,4-9,11H2,1H3;1H
InChIKeyASOGMUHOLBKHDW-UHFFFAOYSA-N
MW377.82 g/mol
LogP0.91
Rot. Bonds6

About 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride

1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride (PubChem CID 119771193) has the molecular formula C16H22ClF2N3O3 and a molecular weight of 377.82 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
PubChem CID119771193
Molecular FormulaC16H22ClF2N3O3
Molecular Weight377.82 g/mol
Exact Mass377.13
IUPAC Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H21F2N3O3.ClH/c1-24-9-4-19-11-15(22)20-5-7-21(8-6-20)16(23)13-3-2-12(17)10-14(13)18;/h2-3,10,19H,4-9,11H2,1H3;1H
InChIKeyASOGMUHOLBKHDW-UHFFFAOYSA-N
XLogP0.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119710383
2-amino-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988690
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119727506
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119837006
N-(2,4-difluorophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673290
N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562171
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 110815318
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119771177
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
2-(2-methoxyethylamino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 54773459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride (CID 119771193) is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride is COCCNCC(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The InChIKey is ASOGMUHOLBKHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3.ClH/c1-24-9-4-19-11-15(22)20-5-7-21(8-6-20)16(23)13-3-2-12(17)10-14(13)18;/h2-3,10,19H,4-9,11H2,1H3;1H.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride has a molecular weight of 377.82 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride is sourced from PubChem (CID 119771193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).