1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide

C16H35IN4O2S — CID 111256328

IUPAC1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCC(C)CC1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-17-16(19-15-10-8-14(3)9-11-15)18-12-7-13-20(4)23(21,22)6-2;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyIVEIURXNLKCDME-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.41
Rot. Bonds8

About 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256328) has the molecular formula C16H35IN4O2S and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256328
Molecular FormulaC16H35IN4O2S
Molecular Weight474.45 g/mol
Exact Mass474.15
IUPAC Name1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCC(C)CC1.I
InChIInChI=1S/C16H34N4O2S.HI/c1-5-17-16(19-15-10-8-14(3)9-11-15)18-12-7-13-20(4)23(21,22)6-2;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyIVEIURXNLKCDME-UHFFFAOYSA-N
XLogP2.41
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.41
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-cyclopentyl-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 110991769
1,3-diethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 110915630
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111140445
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111257032
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111257033
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
N-[2-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111256916
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111829637
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256337
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941605
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
2-[2-[butyl(methyl)amino]ethyl]-1-cyclopropyl-3-ethylguanidine
CID 111549121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256328) is 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)S(=O)(=O)CC)NC1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is IVEIURXNLKCDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2S.HI/c1-5-17-16(19-15-10-8-14(3)9-11-15)18-12-7-13-20(4)23(21,22)6-2;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 474.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).