3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride

C17H27Cl2F2N3O — CID 119894411

IUPAC3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C17H25F2N3O.2ClH/c1-3-16(14-5-4-13(18)11-15(14)19)21-6-8-22(9-7-21)17(23)10-12(2)20;;/h4-5,11-12,16H,3,6-10,20H2,1-2H3;2*1H
InChIKeyQHEUNESZUKJMOK-UHFFFAOYSA-N
MW398.33 g/mol
LogP3.14
Rot. Bonds5

About 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119894411) has the molecular formula C17H27Cl2F2N3O and a molecular weight of 398.33 g/mol. Its IUPAC name is 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119894411
Molecular FormulaC17H27Cl2F2N3O
Molecular Weight398.33 g/mol
Exact Mass397.15
IUPAC Name3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC(c1ccc(F)cc1F)N1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C17H25F2N3O.2ClH/c1-3-16(14-5-4-13(18)11-15(14)19)21-6-8-22(9-7-21)17(23)10-12(2)20;;/h4-5,11-12,16H,3,6-10,20H2,1-2H3;2*1H
InChIKeyQHEUNESZUKJMOK-UHFFFAOYSA-N
XLogP3.14
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982891
4-[1-(2,4-difluorophenyl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 75469826
(3-aminophenyl)-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]methanone;dihydrochloride
CID 119894401
3-amino-1-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 119953698
[4-[(1R)-1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124608051
[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120647394
4-[3-(2,4-difluorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71911174
[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]-morpholin-3-ylmethanone
CID 119894372
6-chloro-3-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]pyridazine-4-carboxamide
CID 133341088
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
2-(2,4-difluorophenyl)-2-(4-ethylpiperazin-1-yl)ethanamine
CID 16791134
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119894411) is 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride is CCC(c1ccc(F)cc1F)N1CCN(C(=O)CC(C)N)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is QHEUNESZUKJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O.2ClH/c1-3-16(14-5-4-13(18)11-15(14)19)21-6-8-22(9-7-21)17(23)10-12(2)20;;/h4-5,11-12,16H,3,6-10,20H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 398.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[1-(2,4-difluorophenyl)propyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119894411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).