3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide

C17H31IN4O2S — CID 111283152

IUPAC3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-15-8-10-16(11-9-15)14-21(4)17(18-6-2)19-12-13-20-24(22,23)7-3;/h8-11,20H,5-7,12-14H2,1-4H3,(H,18,19);1H
InChIKeyHJVMILDZPDQXOP-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.20
Rot. Bonds9

About 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide

3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111283152) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111283152
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCNS(=O)(=O)CC)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C17H30N4O2S.HI/c1-5-15-8-10-16(11-9-15)14-21(4)17(18-6-2)19-12-13-20-24(22,23)7-3;/h8-11,20H,5-7,12-14H2,1-4H3,(H,18,19);1H
InChIKeyHJVMILDZPDQXOP-UHFFFAOYSA-N
XLogP2.20
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

1-[(4-chlorophenyl)methyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]-1-methylguanidine
CID 111293493
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111282996
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide (CID 111283152) is 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)CC)N(C)Cc1ccc(CC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is HJVMILDZPDQXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-5-15-8-10-16(11-9-15)14-21(4)17(18-6-2)19-12-13-20-24(22,23)7-3;/h8-11,20H,5-7,12-14H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111283152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).