2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C20H34IN3OS — CID 111627811

IUPAC2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C20H33N3OS.HI/c1-17-8-4-5-9-18(17)20(10-13-24-14-11-20)16-23-19(21-2)22-12-6-7-15-25-3;/h4-5,8-9H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyYDGMGEDEZVQDLF-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.97
Rot. Bonds8

About 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627811) has the molecular formula C20H34IN3OS and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627811
Molecular FormulaC20H34IN3OS
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C20H33N3OS.HI/c1-17-8-4-5-9-18(17)20(10-13-24-14-11-20)16-23-19(21-2)22-12-6-7-15-25-3;/h4-5,8-9H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyYDGMGEDEZVQDLF-UHFFFAOYSA-N
XLogP3.97
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111944804
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-[(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-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111651959
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111352816
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-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627811) is 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCC1(c2ccccc2C)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is YDGMGEDEZVQDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS.HI/c1-17-8-4-5-9-18(17)20(10-13-24-14-11-20)16-23-19(21-2)22-12-6-7-15-25-3;/h4-5,8-9H,6-7,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 491.48 g/mol, XLogP of 3.97, 8 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-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).