1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C16H28IN3O — CID 111152177

IUPAC1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccccc1COCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-3)19-12-14-9-7-8-10-15(14)13-20-5-2;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyRNWGJDPXELFYNI-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.31
Rot. Bonds8

About 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111152177) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111152177
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccccc1COCC.I
InChIInChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-3)19-12-14-9-7-8-10-15(14)13-20-5-2;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyRNWGJDPXELFYNI-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.31
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'}

Analyze 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;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-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151109
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410362
1-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111152100

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111152177) is 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccccc1COCC.I.
What is the InChIKey of 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RNWGJDPXELFYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-6-11-18-16(17-3)19-12-14-9-7-8-10-15(14)13-20-5-2;/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111152177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).