1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C20H37IN4O3S — CID 111402062

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C20H36N4O3S.HI/c1-16(2)15-27-13-9-12-22-19(21-6)23-14-17-10-7-8-11-18(17)28(25,26)24-20(3,4)5;/h7-8,10-11,16,24H,9,12-15H2,1-6H3,(H2,21,22,23);1H
InChIKeySYDMKUNHDDAUNJ-UHFFFAOYSA-N
MW540.51 g/mol
LogP3.11
Rot. Bonds10

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111402062) has the molecular formula C20H37IN4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111402062
Molecular FormulaC20H37IN4O3S
Molecular Weight540.51 g/mol
Exact Mass540.16
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C20H36N4O3S.HI/c1-16(2)15-27-13-9-12-22-19(21-6)23-14-17-10-7-8-11-18(17)28(25,26)24-20(3,4)5;/h7-8,10-11,16,24H,9,12-15H2,1-6H3,(H2,21,22,23);1H
InChIKeySYDMKUNHDDAUNJ-UHFFFAOYSA-N
XLogP3.11
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 53.11
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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971447
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400925
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200053
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401690
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111402003
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400637

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111402062) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is SYDMKUNHDDAUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S.HI/c1-16(2)15-27-13-9-12-22-19(21-6)23-14-17-10-7-8-11-18(17)28(25,26)24-20(3,4)5;/h7-8,10-11,16,24H,9,12-15H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 540.51 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).