3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride

C13H27ClN2OS — CID 120569467

IUPAC3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCCCSCCC(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-4-5-9-17-10-6-13(16)15-8-7-14-11(2)12(15)3;/h11-12,14H,4-10H2,1-3H3;1H
InChIKeyHGBSVULBHJRPNW-UHFFFAOYSA-N
MW294.89 g/mol
LogP2.54
Rot. Bonds6

About 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride

3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 120569467) has the molecular formula C13H27ClN2OS and a molecular weight of 294.89 g/mol. Its IUPAC name is 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID120569467
Molecular FormulaC13H27ClN2OS
Molecular Weight294.89 g/mol
Exact Mass294.15
IUPAC Name3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCCCCSCCC(=O)N1CCNC(C)C1C.Cl
InChIInChI=1S/C13H26N2OS.ClH/c1-4-5-9-17-10-6-13(16)15-8-7-14-11(2)12(15)3;/h11-12,14H,4-10H2,1-3H3;1H
InChIKeyHGBSVULBHJRPNW-UHFFFAOYSA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.89
LogP ≤ 52.54
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-(2,3-dimethylpiperazin-1-yl)-4-methoxybutan-1-one;hydrochloride
CID 120570561
5-(2,3-dimethylpiperazin-1-yl)-N,N-diethyl-5-oxopentanamide;hydrochloride
CID 120571955
1-(2,3-dimethylpiperazin-1-yl)-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 120571362
3-cyclohexyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120570290
1-(2,3-dimethylpiperazin-1-yl)-2-propylsulfonylethanone
CID 120572516
2,3-dimethylpiperazine-1-carboxylic acid
CID 126753910
1-(2,3-dimethylpiperazin-1-yl)-2-ethylhexan-1-one
CID 120613615
1-(2,3-dimethylpiperazin-1-yl)-2-ethylbutan-1-one;hydrochloride
CID 120613613
1-(2,3-dimethylpiperazin-1-yl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120572504
2-(cyclopropylmethylamino)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 122081276
2-cycloheptyl-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
CID 120572102
1-(2,3-dimethylpiperazin-1-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one;hydrochloride
CID 120571118

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride (CID 120569467) is 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride is CCCCSCCC(=O)N1CCNC(C)C1C.Cl.
What is the InChIKey of 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is HGBSVULBHJRPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS.ClH/c1-4-5-9-17-10-6-13(16)15-8-7-14-11(2)12(15)3;/h11-12,14H,4-10H2,1-3H3;1H.
What are the key properties of 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride?
3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 294.89 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120569467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).