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

C23H38IN3O2S — CID 109440356

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H37N3O2S.HI/c1-3-24-23(26-20-13-8-14-21(16-20)29(27)4-2)25-17-19-12-9-15-28-22(19)18-10-6-5-7-11-18;/h5-7,10-11,19-22H,3-4,8-9,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZUTPEAMSGXWRLB-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.41
Rot. Bonds7

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109440356) has the molecular formula C23H38IN3O2S and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID109440356
Molecular FormulaC23H38IN3O2S
Molecular Weight547.55 g/mol
Exact Mass547.17
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H37N3O2S.HI/c1-3-24-23(26-20-13-8-14-21(16-20)29(27)4-2)25-17-19-12-9-15-28-22(19)18-10-6-5-7-11-18;/h5-7,10-11,19-22H,3-4,8-9,12-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZUTPEAMSGXWRLB-UHFFFAOYSA-N
XLogP4.41
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.41
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-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437142
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
N-benzyl-3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propanamide;hydroiodide
CID 109437320
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 109439184
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 109440356) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccccc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZUTPEAMSGXWRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2S.HI/c1-3-24-23(26-20-13-8-14-21(16-20)29(27)4-2)25-17-19-12-9-15-28-22(19)18-10-6-5-7-11-18;/h5-7,10-11,19-22H,3-4,8-9,12-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 547.55 g/mol, XLogP of 4.41, 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-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109440356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).