2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C21H42IN3O2S — CID 109437142

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H41N3O2S.HI/c1-6-22-20(24-17-11-8-12-18(14-17)27(25)7-2)23-15-16-10-9-13-26-19(16)21(3,4)5;/h16-19H,6-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyQAQXCQIFYMDBJG-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.08
Rot. Bonds6

About 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109437142) has the molecular formula C21H42IN3O2S and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109437142
Molecular FormulaC21H42IN3O2S
Molecular Weight527.56 g/mol
Exact Mass527.20
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1C(C)(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H41N3O2S.HI/c1-6-22-20(24-17-11-8-12-18(14-17)27(25)7-2)23-15-16-10-9-13-26-19(16)21(3,4)5;/h16-19H,6-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyQAQXCQIFYMDBJG-UHFFFAOYSA-N
XLogP4.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109440356
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109439382
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine
CID 109439383
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109440264
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439318
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 109439850
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109437142) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1C(C)(C)C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is QAQXCQIFYMDBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2S.HI/c1-6-22-20(24-17-11-8-12-18(14-17)27(25)7-2)23-15-16-10-9-13-26-19(16)21(3,4)5;/h16-19H,6-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 527.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109437142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).