1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

C13H27N3OS — CID 111346015

IUPAC1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCOC1CCCC1)NCCSC
InChIInChI=1S/C13H27N3OS/c1-14-13(16-9-11-18-2)15-8-5-10-17-12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyWOAPVERFSHNKRG-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.86
Rot. Bonds8

About 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111346015) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111346015
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(/NCCCOC1CCCC1)NCCSC
InChIInChI=1S/C13H27N3OS/c1-14-13(16-9-11-18-2)15-8-5-10-17-12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16)
InChIKeyWOAPVERFSHNKRG-UHFFFAOYSA-N
XLogP1.86
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111943805
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884
1-butan-2-yl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110944370
1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111398312
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727
1-(4-cycloheptyloxybutyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111768729
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111346015) is 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(/NCCCOC1CCCC1)NCCSC.
What is the InChIKey of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is WOAPVERFSHNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-14-13(16-9-11-18-2)15-8-5-10-17-12-6-3-4-7-12/h12H,3-11H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 273.45 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111346015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).