(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride

C14H22Cl3N3O — CID 119827734

IUPAC(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C14H20ClN3O.2ClH/c1-2-12(16)14(19)18-9-7-17(8-10-18)13-6-4-3-5-11(13)15;;/h3-6,12H,2,7-10,16H2,1H3;2*1H/t12-;;/m0../s1
InChIKeySVDVNAHHPPSYQH-LTCKWSDVSA-N
MW354.71 g/mol
LogP2.57
Rot. Bonds3

About (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119827734) has the molecular formula C14H22Cl3N3O and a molecular weight of 354.71 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119827734
Molecular FormulaC14H22Cl3N3O
Molecular Weight354.71 g/mol
Exact Mass353.08
IUPAC Name(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC[C@H](N)C(=O)N1CCN(c2ccccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C14H20ClN3O.2ClH/c1-2-12(16)14(19)18-9-7-17(8-10-18)13-6-4-3-5-11(13)15;;/h3-6,12H,2,7-10,16H2,1H3;2*1H/t12-;;/m0../s1
InChIKeySVDVNAHHPPSYQH-LTCKWSDVSA-N
XLogP2.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75494290
2-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 54868660
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 18545021
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 18161263
2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 60918849
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119827734) is (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC[C@H](N)C(=O)N1CCN(c2ccccc2Cl)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is SVDVNAHHPPSYQH-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H20ClN3O.2ClH/c1-2-12(16)14(19)18-9-7-17(8-10-18)13-6-4-3-5-11(13)15;;/h3-6,12H,2,7-10,16H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 354.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119827734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).