2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C19H33IN4O6S — CID 111827846

IUPAC2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C19H32N4O6S.HI/c1-20-19(23-14-11-16(26-2)18(28-4)17(12-14)27-3)21-8-10-30(24,25)22-13-15-7-5-6-9-29-15;/h11-12,15,22H,5-10,13H2,1-4H3,(H2,20,21,23);1H
InChIKeyWYVYCTJKWDGJBH-UHFFFAOYSA-N
MW572.47 g/mol
LogP1.81
Rot. Bonds10

About 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111827846) has the molecular formula C19H33IN4O6S and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111827846
Molecular FormulaC19H33IN4O6S
Molecular Weight572.47 g/mol
Exact Mass572.12
IUPAC Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C19H32N4O6S.HI/c1-20-19(23-14-11-16(26-2)18(28-4)17(12-14)27-3)21-8-10-30(24,25)22-13-15-7-5-6-9-29-15;/h11-12,15,22H,5-10,13H2,1-4H3,(H2,20,21,23);1H
InChIKeyWYVYCTJKWDGJBH-UHFFFAOYSA-N
XLogP1.81
TPSA119.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.47
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111829973
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
2-(oxolan-2-ylmethylamino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 108994315
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
CID 111146206
N'-methyl-2-(2-methylphenyl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479700

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111827846) is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCC1CCCCO1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is WYVYCTJKWDGJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O6S.HI/c1-20-19(23-14-11-16(26-2)18(28-4)17(12-14)27-3)21-8-10-30(24,25)22-13-15-7-5-6-9-29-15;/h11-12,15,22H,5-10,13H2,1-4H3,(H2,20,21,23);1H.
What are the key properties of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 572.47 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111827846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).