1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

C16H22ClF2N3O2 — CID 119771177

IUPAC1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H21F2N3O2.ClH/c1-11(10-19-2)15(22)20-5-7-21(8-6-20)16(23)13-4-3-12(17)9-14(13)18;/h3-4,9,11,19H,5-8,10H2,1-2H3;1H
InChIKeyKOOXRIBVSUEXGN-UHFFFAOYSA-N
MW361.82 g/mol
LogP1.53
Rot. Bonds4

About 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride

1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (PubChem CID 119771177) has the molecular formula C16H22ClF2N3O2 and a molecular weight of 361.82 g/mol. Its IUPAC name is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
PubChem CID119771177
Molecular FormulaC16H22ClF2N3O2
Molecular Weight361.82 g/mol
Exact Mass361.14
IUPAC Name1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
SMILESCNCC(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl
InChIInChI=1S/C16H21F2N3O2.ClH/c1-11(10-19-2)15(22)20-5-7-21(8-6-20)16(23)13-4-3-12(17)9-14(13)18;/h3-4,9,11,19H,5-8,10H2,1-2H3;1H
InChIKeyKOOXRIBVSUEXGN-UHFFFAOYSA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-difluorophenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119887891
2-amino-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988690
2-amino-1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119316335
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119830290
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119704881
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
(2R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-N-propylpropanamide
CID 95300051
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119771193
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride (CID 119771177) is 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is CNCC(C)C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1.Cl.
What is the InChIKey of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
The InChIKey is KOOXRIBVSUEXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2.ClH/c1-11(10-19-2)15(22)20-5-7-21(8-6-20)16(23)13-4-3-12(17)9-14(13)18;/h3-4,9,11,19H,5-8,10H2,1-2H3;1H.
What are the key properties of 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride?
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride has a molecular weight of 361.82 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 119771177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).