1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C14H24IN3O3S — CID 111819779

IUPAC1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C14H23N3O3S.HI/c1-3-12-4-6-13(7-5-12)17-14(15)16-8-9-20-10-11-21(2,18)19;/h4-7H,3,8-11H2,1-2H3,(H3,15,16,17);1H
InChIKeyLJKKGYBDSQQIBA-UHFFFAOYSA-N
MW441.34 g/mol
LogP1.65
Rot. Bonds8

About 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111819779) has the molecular formula C14H24IN3O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111819779
Molecular FormulaC14H24IN3O3S
Molecular Weight441.34 g/mol
Exact Mass441.06
IUPAC Name1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1.I
InChIInChI=1S/C14H23N3O3S.HI/c1-3-12-4-6-13(7-5-12)17-14(15)16-8-9-20-10-11-21(2,18)19;/h4-7H,3,8-11H2,1-2H3,(H3,15,16,17);1H
InChIKeyLJKKGYBDSQQIBA-UHFFFAOYSA-N
XLogP1.65
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 51.65
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-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819796
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
1-(4-ethylphenyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111035813
methyl 5-[[amino-(4-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 111086128
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027931
methyl 6-[[amino-(4-ethylanilino)methylidene]amino]hexanoate
CID 111029138
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111819779) is 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is LJKKGYBDSQQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S.HI/c1-3-12-4-6-13(7-5-12)17-14(15)16-8-9-20-10-11-21(2,18)19;/h4-7H,3,8-11H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 441.34 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111819779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).