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

C24H39N3O3S — CID 109439387

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H39N3O3S/c1-4-25-23(27-20-7-6-8-22(17-20)31(28)5-2)26-18-24(13-15-30-16-14-24)19-9-11-21(29-3)12-10-19/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyIANSKBDLAHVTNF-UHFFFAOYSA-N
MW449.66 g/mol
LogP3.38
Rot. Bonds8

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 109439387) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
PubChem CID109439387
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C24H39N3O3S/c1-4-25-23(27-20-7-6-8-22(17-20)31(28)5-2)26-18-24(13-15-30-16-14-24)19-9-11-21(29-3)12-10-19/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27)
InChIKeyIANSKBDLAHVTNF-UHFFFAOYSA-N
XLogP3.38
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109438755
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316275
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (CID 109439387) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccc(OC)cc2)CCOCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is IANSKBDLAHVTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-4-25-23(27-20-7-6-8-22(17-20)31(28)5-2)26-18-24(13-15-30-16-14-24)19-9-11-21(29-3)12-10-19/h9-12,20,22H,4-8,13-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 449.66 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 109439387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).