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

C19H32IN3OS — CID 111344972

IUPAC1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCSC.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-18(21-11-14-24-3)22-15-19(9-12-23-13-10-19)17-8-6-5-7-16(17)2;/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYRYAWJQPHAKFQM-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.58
Rot. Bonds7

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

1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111344972) has the molecular formula C19H32IN3OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111344972
Molecular FormulaC19H32IN3OS
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCSC.I
InChIInChI=1S/C19H31N3OS.HI/c1-4-20-18(21-11-14-24-3)22-15-19(9-12-23-13-10-19)17-8-6-5-7-16(17)2;/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyYRYAWJQPHAKFQM-UHFFFAOYSA-N
XLogP3.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.58
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

1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934139
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111629375
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111279719
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111700499
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111344972) is 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCCSC.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is YRYAWJQPHAKFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS.HI/c1-4-20-18(21-11-14-24-3)22-15-19(9-12-23-13-10-19)17-8-6-5-7-16(17)2;/h5-8H,4,9-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 477.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111344972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).