2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one

C19H36N2O3S — CID 177358485

IUPAC2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCSOCCOCCN1CCN(C2CCC(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H36N2O3S/c1-16(2)19(22)17-4-6-18(7-5-17)21-10-8-20(9-11-21)12-13-23-14-15-24-25-3/h16-18H,4-15H2,1-3H3
InChIKeyLMDPQLFMAXLKAO-UHFFFAOYSA-N
MW372.58 g/mol
LogP2.70
Rot. Bonds10

About 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one

2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one (PubChem CID 177358485) has the molecular formula C19H36N2O3S and a molecular weight of 372.58 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one
PubChem CID177358485
Molecular FormulaC19H36N2O3S
Molecular Weight372.58 g/mol
Exact Mass372.24
IUPAC Name2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCSOCCOCCN1CCN(C2CCC(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C19H36N2O3S/c1-16(2)19(22)17-4-6-18(7-5-17)21-10-8-20(9-11-21)12-13-23-14-15-24-25-3/h16-18H,4-15H2,1-3H3
InChIKeyLMDPQLFMAXLKAO-UHFFFAOYSA-N
XLogP2.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one (CID 177358485) is 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one is CSOCCOCCN1CCN(C2CCC(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The InChIKey is LMDPQLFMAXLKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O3S/c1-16(2)19(22)17-4-6-18(7-5-17)21-10-8-20(9-11-21)12-13-23-14-15-24-25-3/h16-18H,4-15H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one?
2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one has a molecular weight of 372.58 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 177358485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).