1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

C17H28Cl3N3O — CID 119894437

IUPAC1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C(C)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O.2ClH/c1-14(15-5-7-16(18)8-6-15)20-10-12-21(13-11-20)17(22)4-3-9-19-2;;/h5-8,14,19H,3-4,9-13H2,1-2H3;2*1H
InChIKeyMAUBPAOUQFBFDR-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.39
Rot. Bonds6

About 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride

1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (PubChem CID 119894437) has the molecular formula C17H28Cl3N3O and a molecular weight of 396.79 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
PubChem CID119894437
Molecular FormulaC17H28Cl3N3O
Molecular Weight396.79 g/mol
Exact Mass395.13
IUPAC Name1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(C(C)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C17H26ClN3O.2ClH/c1-14(15-5-7-16(18)8-6-15)20-10-12-21(13-11-20)17(22)4-3-9-19-2;;/h5-8,14,19H,3-4,9-13H2,1-2H3;2*1H
InChIKeyMAUBPAOUQFBFDR-UHFFFAOYSA-N
XLogP3.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982893
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119874454
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
5-[4-[(1S)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051092
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
4-(methylamino)-1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119880602
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride (CID 119894437) is 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(C(C)c2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
The InChIKey is MAUBPAOUQFBFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O.2ClH/c1-14(15-5-7-16(18)8-6-15)20-10-12-21(13-11-20)17(22)4-3-9-19-2;;/h5-8,14,19H,3-4,9-13H2,1-2H3;2*1H.
What are the key properties of 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride?
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride has a molecular weight of 396.79 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride is sourced from PubChem (CID 119894437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).