1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

C18H39IN4O3S — CID 109390295

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCCN(C)S(=O)(=O)CC)C1(CC)CC.I
InChIInChI=1S/C18H38N4O3S.HI/c1-7-18(8-2)15(14-16(18)25-9-3)21-17(19-5)20-12-11-13-22(6)26(23,24)10-4;/h15-16H,7-14H2,1-6H3,(H2,19,20,21);1H
InChIKeyBZFSVKXJEICFGW-UHFFFAOYSA-N
MW518.51 g/mol
LogP2.42
Rot. Bonds11

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 109390295) has the molecular formula C18H39IN4O3S and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID109390295
Molecular FormulaC18H39IN4O3S
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCCN(C)S(=O)(=O)CC)C1(CC)CC.I
InChIInChI=1S/C18H38N4O3S.HI/c1-7-18(8-2)15(14-16(18)25-9-3)21-17(19-5)20-12-11-13-22(6)26(23,24)10-4;/h15-16H,7-14H2,1-6H3,(H2,19,20,21);1H
InChIKeyBZFSVKXJEICFGW-UHFFFAOYSA-N
XLogP2.42
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.42
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-ethoxy-2,2-diethylcyclobutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 109390421
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110958536
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 109390956
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 110958537
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390689
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2,3-dimethylguanidine
CID 75462498
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109390313
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179934
methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 109390769
1-[3-(cyclopropylmethoxy)propyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111392540
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125976
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109390373

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 109390295) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCCCN(C)S(=O)(=O)CC)C1(CC)CC.I.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is BZFSVKXJEICFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3S.HI/c1-7-18(8-2)15(14-16(18)25-9-3)21-17(19-5)20-12-11-13-22(6)26(23,24)10-4;/h15-16H,7-14H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109390295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).