3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

C16H24ClF2N3O — CID 120981439

IUPAC3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCN(CCC(=O)N1CCNCC1)Cc1c(F)cccc1F.Cl
InChIInChI=1S/C16H23F2N3O.ClH/c1-2-20(12-13-14(17)4-3-5-15(13)18)9-6-16(22)21-10-7-19-8-11-21;/h3-5,19H,2,6-12H2,1H3;1H
InChIKeyCHSGAFIJGRJGRF-UHFFFAOYSA-N
MW347.84 g/mol
LogP2.03
Rot. Bonds6

About 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120981439) has the molecular formula C16H24ClF2N3O and a molecular weight of 347.84 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120981439
Molecular FormulaC16H24ClF2N3O
Molecular Weight347.84 g/mol
Exact Mass347.16
IUPAC Name3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCCN(CCC(=O)N1CCNCC1)Cc1c(F)cccc1F.Cl
InChIInChI=1S/C16H23F2N3O.ClH/c1-2-20(12-13-14(17)4-3-5-15(13)18)9-6-16(22)21-10-7-19-8-11-21;/h3-5,19H,2,6-12H2,1H3;1H
InChIKeyCHSGAFIJGRJGRF-UHFFFAOYSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981560
2-[(2-ethyl-6-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 120835994
3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
CID 120981153
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
1-[4-[3-(diethylamino)propanoyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110611618
3-[ethyl(2,2,2-trifluoroethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085623
N'-[(2,6-difluorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2059067
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095
3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120981439) is 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is CCN(CCC(=O)N1CCNCC1)Cc1c(F)cccc1F.Cl.
What is the InChIKey of 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is CHSGAFIJGRJGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O.ClH/c1-2-20(12-13-14(17)4-3-5-15(13)18)9-6-16(22)21-10-7-19-8-11-21;/h3-5,19H,2,6-12H2,1H3;1H.
What are the key properties of 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120981439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).