1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C22H39IN4O3S — CID 111398180

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-18(2)26(4)30(27,28)21-13-11-19(12-14-21)17-25-22(23-3)24-15-8-16-29-20-9-6-5-7-10-20;/h11-14,18,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYBEVOGSKBLWFOS-UHFFFAOYSA-N
MW566.55 g/mol
LogP3.74
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111398180) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111398180
Molecular FormulaC22H39IN4O3S
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-18(2)26(4)30(27,28)21-13-11-19(12-14-21)17-25-22(23-3)24-15-8-16-29-20-9-6-5-7-10-20;/h11-14,18,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyYBEVOGSKBLWFOS-UHFFFAOYSA-N
XLogP3.74
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
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-cyclohexyloxypropyl)-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111398241
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
N-butan-2-yl-4-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111397409
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223318

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111398180) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YBEVOGSKBLWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-18(2)26(4)30(27,28)21-13-11-19(12-14-21)17-25-22(23-3)24-15-8-16-29-20-9-6-5-7-10-20;/h11-14,18,20H,5-10,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111398180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).