1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C21H36IN3O2 — CID 111944804

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-25-14-8-7-13-23-20(22-3)24-17-21(11-15-26-16-12-21)19-10-6-5-9-18(19)2;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyWPLAHXBMRQEAQF-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.64
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111944804) has the molecular formula C21H36IN3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111944804
Molecular FormulaC21H36IN3O2
Molecular Weight489.44 g/mol
Exact Mass489.19
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-4-25-14-8-7-13-23-20(22-3)24-17-21(11-15-26-16-12-21)19-10-6-5-9-18(19)2;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyWPLAHXBMRQEAQF-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.64
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-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]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-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111228344
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627811
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111410658
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111651959
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111000615
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222810
1-tert-butyl-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110964548

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111944804) is 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCC1(c2ccccc2C)CCOCC1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is WPLAHXBMRQEAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.HI/c1-4-25-14-8-7-13-23-20(22-3)24-17-21(11-15-26-16-12-21)19-10-6-5-9-18(19)2;/h5-6,9-10H,4,7-8,11-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 489.44 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111944804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).