1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H35IN4O3S — CID 111828478

IUPAC1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-5-6-7-9-16(2)23-19(20-3)21-15-17-10-8-11-18(14-17)27(24,25)22-12-13-26-4;/h8,10-11,14,16,22H,5-7,9,12-13,15H2,1-4H3,(H2,20,21,23);1H
InChIKeyCIFVTAWHMURXLA-UHFFFAOYSA-N
MW526.49 g/mol
LogP2.86
Rot. Bonds12

About 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111828478) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111828478
Molecular FormulaC19H35IN4O3S
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C19H34N4O3S.HI/c1-5-6-7-9-16(2)23-19(20-3)21-15-17-10-8-11-18(14-17)27(24,25)22-12-13-26-4;/h8,10-11,14,16,22H,5-7,9,12-13,15H2,1-4H3,(H2,20,21,23);1H
InChIKeyCIFVTAWHMURXLA-UHFFFAOYSA-N
XLogP2.86
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827142
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157
N-butan-2-yl-3-[[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]methyl]benzamide
CID 55749562
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111828478) is 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1cccc(S(=O)(=O)NCCOC)c1.I.
What is the InChIKey of 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is CIFVTAWHMURXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-5-6-7-9-16(2)23-19(20-3)21-15-17-10-8-11-18(14-17)27(24,25)22-12-13-26-4;/h8,10-11,14,16,22H,5-7,9,12-13,15H2,1-4H3,(H2,20,21,23);1H.
What are the key properties of 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111828478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).