3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one

C18H28ClN3O — CID 120982027

IUPAC3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)CCC(=O)N1CCNCC1
InChIInChI=1S/C18H28ClN3O/c1-14(16-4-6-17(19)7-5-16)15(2)21(3)11-8-18(23)22-12-9-20-10-13-22/h4-7,14-15,20H,8-13H2,1-3H3
InChIKeyTXAYQDICFFOCHS-UHFFFAOYSA-N
MW337.90 g/mol
LogP2.59
Rot. Bonds6

About 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one

3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120982027) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120982027
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCC(c1ccc(Cl)cc1)C(C)N(C)CCC(=O)N1CCNCC1
InChIInChI=1S/C18H28ClN3O/c1-14(16-4-6-17(19)7-5-16)15(2)21(3)11-8-18(23)22-12-9-20-10-13-22/h4-7,14-15,20H,8-13H2,1-3H3
InChIKeyTXAYQDICFFOCHS-UHFFFAOYSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
3-[methyl(3-methylbutan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980944
3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980681
N-(4-chlorophenyl)-N-methylpiperazine-1-carboxamide
CID 115171510
3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 110617917
3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982893
2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
CID 100639003
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095
4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980796

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120982027) is 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one is CC(c1ccc(Cl)cc1)C(C)N(C)CCC(=O)N1CCNCC1.
What is the InChIKey of 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is TXAYQDICFFOCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-14(16-4-6-17(19)7-5-16)15(2)21(3)11-8-18(23)22-12-9-20-10-13-22/h4-7,14-15,20H,8-13H2,1-3H3.
What are the key properties of 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 337.90 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120982027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).