1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C16H28IN3O — CID 111158096

IUPAC1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-12-19(4)16(17-3)18-11-13-20-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyVEYVWYLKFOJDFV-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.30
Rot. Bonds7

About 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111158096) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111158096
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C16H27N3O.HI/c1-5-6-12-19(4)16(17-3)18-11-13-20-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H
InChIKeyVEYVWYLKFOJDFV-UHFFFAOYSA-N
XLogP3.30
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}

Analyze 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]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

1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158390
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
1-butyl-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111158410
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
3-[3-(4-fluorophenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498917
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109454637
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
1-butyl-3-(5-methoxypentyl)-1,2-dimethylguanidine;hydroiodide
CID 111159574
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111692935
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111158096) is 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is VEYVWYLKFOJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-5-6-12-19(4)16(17-3)18-11-13-20-15-9-7-14(2)8-10-15;/h7-10H,5-6,11-13H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111158096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).