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

C20H35IN4O2S — CID 111767136

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-17(2)14-24-10-11-26-19(15-24)13-23-20(21-3)22-9-12-27(25)16-18-7-5-4-6-8-18;/h4-8,17,19H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyLDJBHYQHFAHBMI-UHFFFAOYSA-N
MW522.50 g/mol
LogP2.08
Rot. Bonds9

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

1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111767136) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
PubChem CID111767136
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-17(2)14-24-10-11-26-19(15-24)13-23-20(21-3)22-9-12-27(25)16-18-7-5-4-6-8-18;/h4-8,17,19H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyLDJBHYQHFAHBMI-UHFFFAOYSA-N
XLogP2.08
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 52.08
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-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368802
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111196775
N-benzyl-N-ethyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111368736
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111355641
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369320
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111369020
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369485

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111767136) is 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)Cc1ccccc1)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is LDJBHYQHFAHBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-17(2)14-24-10-11-26-19(15-24)13-23-20(21-3)22-9-12-27(25)16-18-7-5-4-6-8-18;/h4-8,17,19H,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111767136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).