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

C17H31IN4O2S — CID 111660168

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-24(22,23)21-11-7-10-19-17(18-4)20-13-15(3)16-9-6-8-14(2)12-16;/h6,8-9,12,15,21H,5,7,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyGQPIDRLHYVWBRA-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.21
Rot. Bonds9

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

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111660168) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111660168
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-24(22,23)21-11-7-10-19-17(18-4)20-13-15(3)16-9-6-8-14(2)12-16;/h6,8-9,12,15,21H,5,7,10-11,13H2,1-4H3,(H2,18,19,20);1H
InChIKeyGQPIDRLHYVWBRA-UHFFFAOYSA-N
XLogP2.21
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111659648
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
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-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229
1-(2,3-diphenylpropyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 109389328
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659069

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111660168) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N\C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is GQPIDRLHYVWBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-5-24(22,23)21-11-7-10-19-17(18-4)20-13-15(3)16-9-6-8-14(2)12-16;/h6,8-9,12,15,21H,5,7,10-11,13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111660168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).