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

C13H28IN7O — CID 111705788

IUPAC1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCN(C)CCOC.I
InChIInChI=1S/C13H27N7O.HI/c1-5-14-13(15-6-7-19(2)8-9-21-4)16-10-12-17-11-18-20(12)3;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyUESHVULSKMYQBI-UHFFFAOYSA-N
MW425.32 g/mol
LogP0.07
Rot. Bonds9

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

1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705788) has the molecular formula C13H28IN7O and a molecular weight of 425.32 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705788
Molecular FormulaC13H28IN7O
Molecular Weight425.32 g/mol
Exact Mass425.14
IUPAC Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncnn1C)NCCN(C)CCOC.I
InChIInChI=1S/C13H27N7O.HI/c1-5-14-13(15-6-7-19(2)8-9-21-4)16-10-12-17-11-18-20(12)3;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H
InChIKeyUESHVULSKMYQBI-UHFFFAOYSA-N
XLogP0.07
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 50.07
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

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706231
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705260
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111707909
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111705280
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707532
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988819
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705881
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111707164

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705788) is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCN(C)CCOC.I.
What is the InChIKey of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UESHVULSKMYQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N7O.HI/c1-5-14-13(15-6-7-19(2)8-9-21-4)16-10-12-17-11-18-20(12)3;/h11H,5-10H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 425.32 g/mol, XLogP of 0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).