1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C16H25IN4O — CID 111944718

IUPAC1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C16H24N4O.HI/c1-3-21-11-5-4-10-19-16(18-2)20-13-15-8-6-14(12-17)7-9-15;/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLCXUZEDUCLLJTD-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.66
Rot. Bonds8

About 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111944718) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111944718
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C16H24N4O.HI/c1-3-21-11-5-4-10-19-16(18-2)20-13-15-8-6-14(12-17)7-9-15;/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLCXUZEDUCLLJTD-UHFFFAOYSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946674
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223318
1-(4-ethoxybutyl)-3-[(6-methoxynaphthalen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111946102
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111944718) is 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is LCXUZEDUCLLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-3-21-11-5-4-10-19-16(18-2)20-13-15-8-6-14(12-17)7-9-15;/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111944718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).