2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C17H31IN4O3S — CID 111970785

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-14(2)9-12-24-13-11-21-17(19-3)20-10-8-15-4-6-16(7-5-15)25(18,22)23;/h4-7,14H,8-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeySHJNKIYEGFWBNY-UHFFFAOYSA-N
MW498.43 g/mol
LogP1.72
Rot. Bonds10

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111970785) has the molecular formula C17H31IN4O3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111970785
Molecular FormulaC17H31IN4O3S
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-14(2)9-12-24-13-11-21-17(19-3)20-10-8-15-4-6-16(7-5-15)25(18,22)23;/h4-7,14H,8-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H
InChIKeySHJNKIYEGFWBNY-UHFFFAOYSA-N
XLogP1.72
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 51.72
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

2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111005608
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111005609
2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111970962
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111970785) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is SHJNKIYEGFWBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.HI/c1-14(2)9-12-24-13-11-21-17(19-3)20-10-8-15-4-6-16(7-5-15)25(18,22)23;/h4-7,14H,8-13H2,1-3H3,(H2,18,22,23)(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111970785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).