1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C17H28IN3O — CID 109469717

IUPAC1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(OC)c2)CCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-17(9-6-10-17)13-20-16(18-2)19-12-14-7-5-8-15(11-14)21-3;/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyODFDRPNODZPFTH-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.56
Rot. Bonds6

About 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109469717) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109469717
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(OC)c2)CCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-17(9-6-10-17)13-20-16(18-2)19-12-14-7-5-8-15(11-14)21-3;/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyODFDRPNODZPFTH-UHFFFAOYSA-N
XLogP3.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109470537
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109469665
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109470566
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(1-ethylcyclobutyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109468925
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470554
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469406

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 109469717) is 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2cccc(OC)c2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ODFDRPNODZPFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-4-17(9-6-10-17)13-20-16(18-2)19-12-14-7-5-8-15(11-14)21-3;/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109469717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).