3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

C15H21F2N3O — CID 120980650

IUPAC3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2N3O/c1-19(11-12-2-3-13(16)10-14(12)17)7-4-15(21)20-8-5-18-6-9-20/h2-3,10,18H,4-9,11H2,1H3
InChIKeyKFHDAPGIGCOQMT-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.22
Rot. Bonds5

About 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120980650) has the molecular formula C15H21F2N3O and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120980650
Molecular FormulaC15H21F2N3O
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Name3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)Cc1ccc(F)cc1F
InChIInChI=1S/C15H21F2N3O/c1-19(11-12-2-3-13(16)10-14(12)17)7-4-15(21)20-8-5-18-6-9-20/h2-3,10,18H,4-9,11H2,1H3
InChIKeyKFHDAPGIGCOQMT-UHFFFAOYSA-N
XLogP1.22
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144
2-(2,4-difluorophenyl)-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119454848
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
2-(2,5-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119401623
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
N-(3-fluorophenyl)-2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide
CID 120980407
S-[(2,4-difluorophenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713925
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980490
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
2-(5-fluoro-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82087911

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120980650) is 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is CN(CCC(=O)N1CCNCC1)Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is KFHDAPGIGCOQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O/c1-19(11-12-2-3-13(16)10-14(12)17)7-4-15(21)20-8-5-18-6-9-20/h2-3,10,18H,4-9,11H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 297.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120980650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).