1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C16H28IN3O4 — CID 111376633

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H27N3O4.HI/c1-6-23-8-7-18-16(17-2)19-11-12-9-13(20-3)15(22-5)14(10-12)21-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H
InChIKeyBAYYDPCEVAXJNT-UHFFFAOYSA-N
MW453.32 g/mol
LogP2.03
Rot. Bonds9

About 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376633) has the molecular formula C16H28IN3O4 and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376633
Molecular FormulaC16H28IN3O4
Molecular Weight453.32 g/mol
Exact Mass453.11
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H27N3O4.HI/c1-6-23-8-7-18-16(17-2)19-11-12-9-13(20-3)15(22-5)14(10-12)21-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H
InChIKeyBAYYDPCEVAXJNT-UHFFFAOYSA-N
XLogP2.03
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)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-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894235
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
1-(2-ethoxyethyl)-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111896732
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942154
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
1-[2-[ethyl(propyl)amino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111839363
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376633) is 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCOCCN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BAYYDPCEVAXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4.HI/c1-6-23-8-7-18-16(17-2)19-11-12-9-13(20-3)15(22-5)14(10-12)21-4;/h9-10H,6-8,11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).