1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C18H33IN4O2S — CID 111987034

IUPAC1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-6-22(7-2)25(23,24)12-11-20-18(19-5)21-14-16(4)17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGKZPGSHEHRDMAP-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.55
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111987034) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111987034
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-6-22(7-2)25(23,24)12-11-20-18(19-5)21-14-16(4)17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGKZPGSHEHRDMAP-UHFFFAOYSA-N
XLogP2.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660071
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767296

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111987034) is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is GKZPGSHEHRDMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-6-22(7-2)25(23,24)12-11-20-18(19-5)21-14-16(4)17-10-8-9-15(3)13-17;/h8-10,13,16H,6-7,11-12,14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111987034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).