1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C15H24IN3O2S — CID 111962290

IUPAC1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NC1CC1C.I
InChIInChI=1S/C15H23N3O2S.HI/c1-4-16-15(18-14-9-11(14)2)17-10-12-5-7-13(8-6-12)21(3,19)20;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyIKXAEVRUDRKAHQ-UHFFFAOYSA-N
MW437.35 g/mol
LogP2.17
Rot. Bonds5

About 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111962290) has the molecular formula C15H24IN3O2S and a molecular weight of 437.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111962290
Molecular FormulaC15H24IN3O2S
Molecular Weight437.35 g/mol
Exact Mass437.06
IUPAC Name1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NC1CC1C.I
InChIInChI=1S/C15H23N3O2S.HI/c1-4-16-15(18-14-9-11(14)2)17-10-12-5-7-13(8-6-12)21(3,19)20;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyIKXAEVRUDRKAHQ-UHFFFAOYSA-N
XLogP2.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 52.17
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
N-ethyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961032
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111961057
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(2-methylcyclopropyl)guanidine
CID 111182219
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111961390
1-butyl-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151477
N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111962328
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961904
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870928
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111962290) is 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IKXAEVRUDRKAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.HI/c1-4-16-15(18-14-9-11(14)2)17-10-12-5-7-13(8-6-12)21(3,19)20;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 437.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111962290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).