(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate

C20H40N2O2S — CID 146618442

IUPAC(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
SMILESCCSCCC(C)(C)CCOC(=O)C(C)(C)CCN1CCN(C)CC1
InChIInChI=1S/C20H40N2O2S/c1-7-25-17-10-19(2,3)9-16-24-18(23)20(4,5)8-11-22-14-12-21(6)13-15-22/h7-17H2,1-6H3
InChIKeyZYZXOMDGSQSKLO-UHFFFAOYSA-N
MW372.62 g/mol
LogP3.75
Rot. Bonds11

About (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate

(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate (PubChem CID 146618442) has the molecular formula C20H40N2O2S and a molecular weight of 372.62 g/mol. Its IUPAC name is (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Name(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
PubChem CID146618442
Molecular FormulaC20H40N2O2S
Molecular Weight372.62 g/mol
Exact Mass372.28
IUPAC Name(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
SMILESCCSCCC(C)(C)CCOC(=O)C(C)(C)CCN1CCN(C)CC1
InChIInChI=1S/C20H40N2O2S/c1-7-25-17-10-19(2,3)9-16-24-18(23)20(4,5)8-11-22-14-12-21(6)13-15-22/h7-17H2,1-6H3
InChIKeyZYZXOMDGSQSKLO-UHFFFAOYSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
CID 145237010
2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 130474489
2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
CID 145293789
2-[(2-methylpropan-2-yl)oxy-methylsulfanylphosphoryl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 126560039
2-dimethoxyphosphinothioylsulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118262907
2-(2,2-dimethyl-4-morpholin-4-ylbutanoyl)oxyethylsulfanyl-N-methylphosphonamidous acid
CID 145237039
diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
CID 10496536
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
methane;2-piperidin-1-ylethyl 2,2-dimethylbutanoate
CID 157124650
2-[bis(3-methylpentan-3-yloxy)phosphoryloxy]ethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 139303195
2-(4-methylpiperazin-1-yl)ethyl N-methylcarbamate
CID 174749311

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The IUPAC name of (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate (CID 146618442) is (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate.
What is the SMILES notation for (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The canonical SMILES for (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate is CCSCCC(C)(C)CCOC(=O)C(C)(C)CCN1CCN(C)CC1.
What is the InChIKey of (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
The InChIKey is ZYZXOMDGSQSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O2S/c1-7-25-17-10-19(2,3)9-16-24-18(23)20(4,5)8-11-22-14-12-21(6)13-15-22/h7-17H2,1-6H3.
What are the key properties of (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate?
(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 372.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 146618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).