2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C21H33N3OS — CID 111528985

IUPAC2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC1CCC(SC)C1
InChIInChI=1S/C21H33N3OS/c1-16-6-4-5-7-19(16)21(10-12-25-13-11-21)15-23-20(22-2)24-17-8-9-18(14-17)26-3/h4-7,17-18H,8-15H2,1-3H3,(H2,22,23,24)
InChIKeyGTKOQGWPFUKGHE-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.49
Rot. Bonds5

About 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111528985) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111528985
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(/NCC1(c2ccccc2C)CCOCC1)NC1CCC(SC)C1
InChIInChI=1S/C21H33N3OS/c1-16-6-4-5-7-19(16)21(10-12-25-13-11-21)15-23-20(22-2)24-17-8-9-18(14-17)26-3/h4-7,17-18H,8-15H2,1-3H3,(H2,22,23,24)
InChIKeyGTKOQGWPFUKGHE-UHFFFAOYSA-N
XLogP3.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111262817
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[1-(2-methylphenyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111143299
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111900422

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111528985) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(/NCC1(c2ccccc2C)CCOCC1)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is GTKOQGWPFUKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-16-6-4-5-7-19(16)21(10-12-25-13-11-21)15-23-20(22-2)24-17-8-9-18(14-17)26-3/h4-7,17-18H,8-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 375.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111528985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).