2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C17H30IN3O3 — CID 111080340

IUPAC2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC(C)C)c(OC)c1OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)8-10-19-17(18)20-11-9-13-6-7-14(21-3)16(23-5)15(13)22-4;/h6-7,12H,8-11H2,1-5H3,(H3,18,19,20);1H
InChIKeyFCEGLYJRJKTMED-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.82
Rot. Bonds9

About 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111080340) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111080340
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC(C)C)c(OC)c1OC.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)8-10-19-17(18)20-11-9-13-6-7-14(21-3)16(23-5)15(13)22-4;/h6-7,12H,8-11H2,1-5H3,(H3,18,19,20);1H
InChIKeyFCEGLYJRJKTMED-UHFFFAOYSA-N
XLogP2.82
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)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-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111044421
2-methyl-1-(5-methylhexan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111203577
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895
1-prop-2-enyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 136523766
1-butyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051883
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-(4-methoxyphenyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080336
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111715156
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111000459
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111080340) is 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCC(C)C)c(OC)c1OC.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is FCEGLYJRJKTMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-12(2)8-10-19-17(18)20-11-9-13-6-7-14(21-3)16(23-5)15(13)22-4;/h6-7,12H,8-11H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111080340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).