1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

C16H29IN4O — CID 111066560

IUPAC1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCOCCN(C)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C16H28N4O.HI/c1-13-6-7-15(12-14(13)2)19-16(17)18-8-5-9-20(3)10-11-21-4;/h6-7,12H,5,8-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyHZRDKOLCTIJKJB-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.62
Rot. Bonds8

About 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111066560) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
PubChem CID111066560
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
SMILESCOCCN(C)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I
InChIInChI=1S/C16H28N4O.HI/c1-13-6-7-15(12-14(13)2)19-16(17)18-8-5-9-20(3)10-11-21-4;/h6-7,12H,5,8-11H2,1-4H3,(H3,17,18,19);1H
InChIKeyHZRDKOLCTIJKJB-UHFFFAOYSA-N
XLogP2.62
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.62
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'}

Analyze 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111066538
2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111092837
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076217
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486
1-butyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111066546
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide (CID 111066560) is 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is COCCN(C)CCC/N=C(\N)Nc1ccc(C)c(C)c1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is HZRDKOLCTIJKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-13-6-7-15(12-14(13)2)19-16(17)18-8-5-9-20(3)10-11-21-4;/h6-7,12H,5,8-11H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).