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

C24H39N3O2S — CID 109438755

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H39N3O2S/c1-4-25-23(27-20-10-8-11-21(17-20)30(28)5-2)26-18-24(13-15-29-16-14-24)22-12-7-6-9-19(22)3/h6-7,9,12,20-21H,4-5,8,10-11,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyXEEUBIGEIDHMLA-UHFFFAOYSA-N
MW433.66 g/mol
LogP3.68
Rot. Bonds7

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 109438755) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID109438755
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H39N3O2S/c1-4-25-23(27-20-10-8-11-21(17-20)30(28)5-2)26-18-24(13-15-29-16-14-24)22-12-7-6-9-19(22)3/h6-7,9,12,20-21H,4-5,8,10-11,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyXEEUBIGEIDHMLA-UHFFFAOYSA-N
XLogP3.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 53.68
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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 109439387
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 109439184
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109440356
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109438585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 109438755) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is XEEUBIGEIDHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-4-25-23(27-20-10-8-11-21(17-20)30(28)5-2)26-18-24(13-15-29-16-14-24)22-12-7-6-9-19(22)3/h6-7,9,12,20-21H,4-5,8,10-11,13-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 433.66 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 109438755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).