2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid

C13H27N2O3PS — CID 145237010

IUPAC2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
SMILESCN1CCN(CCC(C)(C)C(=O)OCCSPO)CC1
InChIInChI=1S/C13H27N2O3PS/c1-13(2,12(16)18-10-11-20-19-17)4-5-15-8-6-14(3)7-9-15/h17,19H,4-11H2,1-3H3
InChIKeyRTUVDSFXTWWJGL-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.43
Rot. Bonds8

About 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid

2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid (PubChem CID 145237010) has the molecular formula C13H27N2O3PS and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
PubChem CID145237010
Molecular FormulaC13H27N2O3PS
Molecular Weight322.41 g/mol
Exact Mass322.15
IUPAC Name2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid
SMILESCN1CCN(CCC(C)(C)C(=O)OCCSPO)CC1
InChIInChI=1S/C13H27N2O3PS/c1-13(2,12(16)18-10-11-20-19-17)4-5-15-8-6-14(3)7-9-15/h17,19H,4-11H2,1-3H3
InChIKeyRTUVDSFXTWWJGL-UHFFFAOYSA-N
XLogP1.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-ethylsulfanyl-3,3-dimethylpentyl) 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 146618442
2-nitrosophosphanylsulfanylethyl 2,2-dimethyl-4-piperazin-1-ylbutanoate
CID 145293789
2-[2-methylpentan-2-yloxy-[(2-methylpropan-2-yl)oxy]phosphoryl]sulfanylethyl 2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoate
CID 130474489
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
2,2-dimethylpropyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 118259810
2-[3-methylbutoxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134232921
ethane;2-[nitroso(propan-2-yloxy)phosphinoselenoyl]sulfanylethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 142489153
2-(4-methylpiperazin-1-yl)ethyl N-methylcarbamate
CID 174749311
diethyl 2-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
CID 10496536
2-[hydroxy(methoxy)phosphoryl]oxyethyl 2,2-dimethyl-4-morpholin-4-ylbutanoate
CID 134417479

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid?
The IUPAC name of 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid (CID 145237010) is 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid.
What is the SMILES notation for 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid?
The canonical SMILES for 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid is CN1CCN(CCC(C)(C)C(=O)OCCSPO)CC1.
What is the InChIKey of 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid?
The InChIKey is RTUVDSFXTWWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O3PS/c1-13(2,12(16)18-10-11-20-19-17)4-5-15-8-6-14(3)7-9-15/h17,19H,4-11H2,1-3H3.
What are the key properties of 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid?
2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid has a molecular weight of 322.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(4-methylpiperazin-1-yl)butanoyl]oxyethylsulfanylphosphinous acid is sourced from PubChem (CID 145237010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).