1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

C21H26IN3O3 — CID 111814247

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2oc3ccccc3c2C)cc1OC.I
InChIInChI=1S/C21H25N3O3.HI/c1-14-16-6-4-5-7-17(16)27-20(14)13-24-21(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyZDERVDKSQZMFLG-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.02
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111814247) has the molecular formula C21H26IN3O3 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
PubChem CID111814247
Molecular FormulaC21H26IN3O3
Molecular Weight495.36 g/mol
Exact Mass495.10
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/Cc2oc3ccccc3c2C)cc1OC.I
InChIInChI=1S/C21H25N3O3.HI/c1-14-16-6-4-5-7-17(16)27-20(14)13-24-21(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyZDERVDKSQZMFLG-UHFFFAOYSA-N
XLogP4.02
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.02
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 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602934
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814257
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039322
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(1-benzofuran-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111818100
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111818054
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111814247) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/Cc2oc3ccccc3c2C)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZDERVDKSQZMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.HI/c1-14-16-6-4-5-7-17(16)27-20(14)13-24-21(22)23-11-10-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).