1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

C19H32IN3O4S — CID 109461577

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C19H31N3O4S.HI/c1-4-20-18(21-14-19(9-10-19)15-27(3,23)24)22-16-7-5-8-17(13-16)26-12-6-11-25-2;/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyLZOOJHOPVNIHCE-UHFFFAOYSA-N
MW525.45 g/mol
LogP2.92
Rot. Bonds11

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 109461577) has the molecular formula C19H32IN3O4S and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID109461577
Molecular FormulaC19H32IN3O4S
Molecular Weight525.45 g/mol
Exact Mass525.12
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C19H31N3O4S.HI/c1-4-20-18(21-14-19(9-10-19)15-27(3,23)24)22-16-7-5-8-17(13-16)26-12-6-11-25-2;/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyLZOOJHOPVNIHCE-UHFFFAOYSA-N
XLogP2.92
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 52.92
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

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109462020
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109460219
1-ethyl-2-[(1-hydroxycyclobutyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462193
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462562
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461318
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-prop-2-enylguanidine;hydroiodide
CID 109460611
2-(2-tert-butylsulfonylethyl)-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461600
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 109460234
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
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 109462219

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 109461577) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CS(C)(=O)=O)CC1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is LZOOJHOPVNIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S.HI/c1-4-20-18(21-14-19(9-10-19)15-27(3,23)24)22-16-7-5-8-17(13-16)26-12-6-11-25-2;/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 525.45 g/mol, XLogP of 2.92, 11 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-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109461577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).