3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one

C16H23Cl2N3O — CID 120981153

IUPAC3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
SMILESCCN(CCC(=O)N1CCNCC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N3O/c1-2-20(12-13-3-4-14(17)15(18)11-13)8-5-16(22)21-9-6-19-7-10-21/h3-4,11,19H,2,5-10,12H2,1H3
InChIKeyKEZKEJSDGXEQRO-UHFFFAOYSA-N
MW344.29 g/mol
LogP2.64
Rot. Bonds6

About 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one

3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120981153) has the molecular formula C16H23Cl2N3O and a molecular weight of 344.29 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120981153
Molecular FormulaC16H23Cl2N3O
Molecular Weight344.29 g/mol
Exact Mass343.12
IUPAC Name3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
SMILESCCN(CCC(=O)N1CCNCC1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2N3O/c1-2-20(12-13-3-4-14(17)15(18)11-13)8-5-16(22)21-9-6-19-7-10-21/h3-4,11,19H,2,5-10,12H2,1H3
InChIKeyKEZKEJSDGXEQRO-UHFFFAOYSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 52.64
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-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981439
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
CID 82327861
3-[benzyl(ethyl)amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017462
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-piperidin-1-ylpropan-1-amine
CID 54462268
3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 120982668
3-[benzyl(2,2-dimethylpropyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981536

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one (CID 120981153) is 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one is CCN(CCC(=O)N1CCNCC1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is KEZKEJSDGXEQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3O/c1-2-20(12-13-3-4-14(17)15(18)11-13)8-5-16(22)21-9-6-19-7-10-21/h3-4,11,19H,2,5-10,12H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one?
3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 344.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120981153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).