methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid

C17H34N2O2S — CID 70021272

IUPACmethyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid
SMILESCCCCCN(C)CCSCC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C17H34N2O2S/c1-4-5-6-11-18(2)12-13-22-14-15-7-9-16(10-8-15)19(3)17(20)21/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyJOLFYZYINYYIDI-UHFFFAOYSA-N
MW330.54 g/mol
LogP4.01
Rot. Bonds10

About methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid

methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid (PubChem CID 70021272) has the molecular formula C17H34N2O2S and a molecular weight of 330.54 g/mol. Its IUPAC name is methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid
PubChem CID70021272
Molecular FormulaC17H34N2O2S
Molecular Weight330.54 g/mol
Exact Mass330.23
IUPAC Namemethyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid
SMILESCCCCCN(C)CCSCC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C17H34N2O2S/c1-4-5-6-11-18(2)12-13-22-14-15-7-9-16(10-8-15)19(3)17(20)21/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyJOLFYZYINYYIDI-UHFFFAOYSA-N
XLogP4.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.54
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid?
The IUPAC name of methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid (CID 70021272) is methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid.
What is the SMILES notation for methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid?
The canonical SMILES for methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid is CCCCCN(C)CCSCC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid?
The InChIKey is JOLFYZYINYYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2S/c1-4-5-6-11-18(2)12-13-22-14-15-7-9-16(10-8-15)19(3)17(20)21/h15-16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid?
methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid has a molecular weight of 330.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 70021272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).