1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C16H28IN3O — CID 111835596

IUPAC1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(C)C)cc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-6-20-15-8-7-14(9-13(15)4)11-19-16(17-5)18-10-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyWDKQJTZBAMWOBB-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.33
Rot. Bonds6

About 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111835596) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111835596
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(C)C)cc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-6-20-15-8-7-14(9-13(15)4)11-19-16(17-5)18-10-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyWDKQJTZBAMWOBB-UHFFFAOYSA-N
XLogP3.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)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-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111548172
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544533
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111839144
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
ethyl 4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzoate
CID 111179975
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111833510
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111835596) is 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCC(C)C)cc1C.I.
What is the InChIKey of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is WDKQJTZBAMWOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-6-20-15-8-7-14(9-13(15)4)11-19-16(17-5)18-10-12(2)3;/h7-9,12H,6,10-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111835596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).