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

C18H29IN6O2 — CID 109407464

IUPAC3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)N(C)Cc1ncnn1C.I
InChIInChI=1S/C18H28N6O2.HI/c1-5-19-18(23(2)12-17-21-14-22-24(17)3)20-10-11-26-13-15-8-6-7-9-16(15)25-4;/h6-9,14H,5,10-13H2,1-4H3,(H,19,20);1H
InChIKeyZWKQRZIVSRUDEP-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.06
Rot. Bonds9

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

3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109407464) has the molecular formula C18H29IN6O2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID109407464
Molecular FormulaC18H29IN6O2
Molecular Weight488.37 g/mol
Exact Mass488.14
IUPAC Name3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1OC)N(C)Cc1ncnn1C.I
InChIInChI=1S/C18H28N6O2.HI/c1-5-19-18(23(2)12-17-21-14-22-24(17)3)20-10-11-26-13-15-8-6-7-9-16(15)25-4;/h6-9,14H,5,10-13H2,1-4H3,(H,19,20);1H
InChIKeyZWKQRZIVSRUDEP-UHFFFAOYSA-N
XLogP2.06
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
3-ethyl-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111978764
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111281495
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111282485
1-cyclopentyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400891
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111282651
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111281515
1-cyclopropyl-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109400878
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
2-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111281735

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 109407464) is 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCOCc1ccccc1OC)N(C)Cc1ncnn1C.I.
What is the InChIKey of 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is ZWKQRZIVSRUDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.HI/c1-5-19-18(23(2)12-17-21-14-22-24(17)3)20-10-11-26-13-15-8-6-7-9-16(15)25-4;/h6-9,14H,5,10-13H2,1-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109407464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).