1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H29IN4O4S — CID 111828316

IUPAC1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C20H28N4O4S.HI/c1-21-20(22-14-16-7-9-18(28-3)10-8-16)23-15-17-5-4-6-19(13-17)29(25,26)24-11-12-27-2;/h4-10,13,24H,11-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyXDEOWGBFQUUUAP-UHFFFAOYSA-N
MW548.45 g/mol
LogP2.10
Rot. Bonds10

About 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111828316) has the molecular formula C20H29IN4O4S and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111828316
Molecular FormulaC20H29IN4O4S
Molecular Weight548.45 g/mol
Exact Mass548.10
IUPAC Name1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C20H28N4O4S.HI/c1-21-20(22-14-16-7-9-18(28-3)10-8-16)23-15-17-5-4-6-19(13-17)29(25,26)24-11-12-27-2;/h4-10,13,24H,11-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyXDEOWGBFQUUUAP-UHFFFAOYSA-N
XLogP2.10
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111828478
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982680
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111249416

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111828316) is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCc1cccc(S(=O)(=O)NCCOC)c1.I.
What is the InChIKey of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XDEOWGBFQUUUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S.HI/c1-21-20(22-14-16-7-9-18(28-3)10-8-16)23-15-17-5-4-6-19(13-17)29(25,26)24-11-12-27-2;/h4-10,13,24H,11-12,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 548.45 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111828316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).