2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

C14H30ClN3OS — CID 119393490

IUPAC2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)CCSCC(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C14H29N3OS.ClH/c1-13(2)4-11-19-12-14(18)16-5-3-8-17-9-6-15-7-10-17;/h13,15H,3-12H2,1-2H3,(H,16,18);1H
InChIKeyRSEMTALUPJCLKY-UHFFFAOYSA-N
MW323.93 g/mol
LogP1.60
Rot. Bonds9

About 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride

2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 119393490) has the molecular formula C14H30ClN3OS and a molecular weight of 323.93 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID119393490
Molecular FormulaC14H30ClN3OS
Molecular Weight323.93 g/mol
Exact Mass323.18
IUPAC Name2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCC(C)CCSCC(=O)NCCCN1CCNCC1.Cl
InChIInChI=1S/C14H29N3OS.ClH/c1-13(2)4-11-19-12-14(18)16-5-3-8-17-9-6-15-7-10-17;/h13,15H,3-12H2,1-2H3,(H,16,18);1H
InChIKeyRSEMTALUPJCLKY-UHFFFAOYSA-N
XLogP1.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.93
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-piperazin-1-ylpropyl)-2-propylsulfanylacetamide
CID 119392220
3,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide;hydrochloride
CID 119393526
3-methyl-N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]butanamide;hydrochloride
CID 119390933
N-(2-piperazin-1-ylethyl)-2-propylsulfanylacetamide
CID 119446583
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119394423
2-(3-methylbutoxy)-N-(3-piperazin-1-ylpropyl)propanamide
CID 119392976
3,3-dimethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119391133
3-methyl-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119447149
2-[2-(diethylamino)ethylsulfanyl]-N-(2-piperazin-1-ylethyl)acetamide;dihydrochloride
CID 119446260
2-ethyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119393199
5,5-dimethyl-N-(3-piperazin-1-ylpropyl)hexanamide
CID 119394555
1-(8-methylnonyl)piperazine
CID 170614920

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 119393490) is 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is CC(C)CCSCC(=O)NCCCN1CCNCC1.Cl.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is RSEMTALUPJCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS.ClH/c1-13(2)4-11-19-12-14(18)16-5-3-8-17-9-6-15-7-10-17;/h13,15H,3-12H2,1-2H3,(H,16,18);1H.
What are the key properties of 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 323.93 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 119393490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).