1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

C16H29IN4O3S — CID 111685359

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-10-9-18-16(17-4)19-12-14(3)23-15-8-6-7-13(2)11-15;/h6-8,11,14,20H,5,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyIZHPICRWTKPXQP-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.48
Rot. Bonds9

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111685359) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111685359
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1cccc(C)c1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-10-9-18-16(17-4)19-12-14(3)23-15-8-6-7-13(2)11-15;/h6-8,11,14,20H,5,9-10,12H2,1-4H3,(H2,17,18,19);1H
InChIKeyIZHPICRWTKPXQP-UHFFFAOYSA-N
XLogP1.48
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
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-[2-(methanesulfonamido)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685456
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685664
2-chloro-N-[2-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111685974
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111685583
3-[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111685133
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111502752
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899620
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide (CID 111685359) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)NCC(C)Oc1cccc(C)c1.I.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is IZHPICRWTKPXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-5-24(21,22)20-10-9-18-16(17-4)19-12-14(3)23-15-8-6-7-13(2)11-15;/h6-8,11,14,20H,5,9-10,12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111685359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).