1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide

C16H28IN3O4S — CID 109460219

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C16H27N3O4S.HI/c1-4-17-16(18-9-12-24(3,20)21)19-14-7-5-8-15(13-14)23-11-6-10-22-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUYUIZEFZRIIGEY-UHFFFAOYSA-N
MW485.39 g/mol
LogP2.14
Rot. Bonds10

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 109460219) has the molecular formula C16H28IN3O4S and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID109460219
Molecular FormulaC16H28IN3O4S
Molecular Weight485.39 g/mol
Exact Mass485.08
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(C)(=O)=O)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C16H27N3O4S.HI/c1-4-17-16(18-9-12-24(3,20)21)19-14-7-5-8-15(13-14)23-11-6-10-22-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyUYUIZEFZRIIGEY-UHFFFAOYSA-N
XLogP2.14
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109461577
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
N,N-diethyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide;hydroiodide
CID 109461985
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 109461267
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460189
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 109460219) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(C)(=O)=O)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is UYUIZEFZRIIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S.HI/c1-4-17-16(18-9-12-24(3,20)21)19-14-7-5-8-15(13-14)23-11-6-10-22-2;/h5,7-8,13H,4,6,9-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 485.39 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109460219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).