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

C17H27IN6O2 — CID 111201375

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1nncn1CC.I
InChIInChI=1S/C17H26N6O2.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-13-7-8-14(24-3)15(9-13)25-4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyGMACSXHAYSCZFI-UHFFFAOYSA-N
MW474.35 g/mol
LogP2.19
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111201375) has the molecular formula C17H27IN6O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111201375
Molecular FormulaC17H27IN6O2
Molecular Weight474.35 g/mol
Exact Mass474.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1nncn1CC.I
InChIInChI=1S/C17H26N6O2.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-13-7-8-14(24-3)15(9-13)25-4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyGMACSXHAYSCZFI-UHFFFAOYSA-N
XLogP2.19
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701636
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111938706
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699512
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111202459
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111201838
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111201375) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1nncn1CC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GMACSXHAYSCZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.HI/c1-5-18-17(20-11-16-22-21-12-23(16)6-2)19-10-13-7-8-14(24-3)15(9-13)25-4;/h7-9,12H,5-6,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111201375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).