1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

C18H33IN4O2S — CID 111967538

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCC(C)(C)S(C)(=O)=O)c1cccc(C)c1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-7-22(16-10-8-9-15(2)13-16)12-11-20-17(19-5)21-14-18(3,4)25(6,23)24;/h8-10,13H,7,11-12,14H2,1-6H3,(H2,19,20,21);1H
InChIKeyMHSXWILIOYFASJ-UHFFFAOYSA-N
MW496.46 g/mol
LogP2.43
Rot. Bonds8

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 111967538) has the molecular formula C18H33IN4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID111967538
Molecular FormulaC18H33IN4O2S
Molecular Weight496.46 g/mol
Exact Mass496.14
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N/C)NCC(C)(C)S(C)(=O)=O)c1cccc(C)c1.I
InChIInChI=1S/C18H32N4O2S.HI/c1-7-22(16-10-8-9-15(2)13-16)12-11-20-17(19-5)21-14-18(3,4)25(6,23)24;/h8-10,13H,7,11-12,14H2,1-6H3,(H2,19,20,21);1H
InChIKeyMHSXWILIOYFASJ-UHFFFAOYSA-N
XLogP2.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111330599
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111330954
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111330439
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111330731
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111330776
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970021
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111330555
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111330629

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide (CID 111967538) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is CCN(CCN/C(=N/C)NCC(C)(C)S(C)(=O)=O)c1cccc(C)c1.I.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is MHSXWILIOYFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S.HI/c1-7-22(16-10-8-9-15(2)13-16)12-11-20-17(19-5)21-14-18(3,4)25(6,23)24;/h8-10,13H,7,11-12,14H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 496.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111967538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).