1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C16H27ClIN3O — CID 111196507

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-21-13-5-4-11-19-16(18-2)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyUBGGDNKNWGLMQL-UHFFFAOYSA-N
MW439.77 g/mol
LogP3.48
Rot. Bonds9

About 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111196507) has the molecular formula C16H27ClIN3O and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111196507
Molecular FormulaC16H27ClIN3O
Molecular Weight439.77 g/mol
Exact Mass439.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-21-13-5-4-11-19-16(18-2)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyUBGGDNKNWGLMQL-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111943966
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[2-(4-butoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224474
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
methyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111223560
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944405
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111196507) is 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is UBGGDNKNWGLMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O.HI/c1-3-21-13-5-4-11-19-16(18-2)20-12-10-14-6-8-15(17)9-7-14;/h6-9H,3-5,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 439.77 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111196507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).