1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C20H41IN4O2S — CID 109439850

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H40N4O2S.HI/c1-5-21-20(23-17-8-7-9-19(12-17)27(25)6-2)22-13-18-15-24(10-11-26-18)14-16(3)4;/h16-19H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyLGLRGIBWKXAJHM-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.60
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109439850) has the molecular formula C20H41IN4O2S and a molecular weight of 528.55 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID109439850
Molecular FormulaC20H41IN4O2S
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(CC(C)C)CCO1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H40N4O2S.HI/c1-5-21-20(23-17-8-7-9-19(12-17)27(25)6-2)22-13-18-15-24(10-11-26-18)14-16(3)4;/h16-19H,5-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyLGLRGIBWKXAJHM-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 110958750
1-cyclohexyl-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 110958751
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109437800
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109440382
N-cyclohexyl-3-[[N-ethyl-N'-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanamide
CID 111368789
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-propylguanidine;hydroiodide
CID 111227826
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909506
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439197
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439318

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 109439850) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CN(CC(C)C)CCO1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is LGLRGIBWKXAJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2S.HI/c1-5-21-20(23-17-8-7-9-19(12-17)27(25)6-2)22-13-18-15-24(10-11-26-18)14-16(3)4;/h16-19H,5-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 528.55 g/mol, XLogP of 2.60, 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-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109439850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).