1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

C17H27IN6O2 — CID 111678973

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C17H26N6O2.HI/c1-12(25-15-8-6-7-14(9-15)24-5)10-19-17(18-3)20-11-16-22-21-13(2)23(16)4;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyDYCVWOMHOFUQML-UHFFFAOYSA-N
MW474.35 g/mol
LogP1.88
Rot. Bonds7

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111678973) has the molecular formula C17H27IN6O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111678973
Molecular FormulaC17H27IN6O2
Molecular Weight474.35 g/mol
Exact Mass474.12
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C17H26N6O2.HI/c1-12(25-15-8-6-7-14(9-15)24-5)10-19-17(18-3)20-11-16-22-21-13(2)23(16)4;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H
InChIKeyDYCVWOMHOFUQML-UHFFFAOYSA-N
XLogP1.88
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 51.88
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685206
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679766
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111678939
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111679162
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679638
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111678935
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111679205
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494985
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679931
1-[2-(4-methoxyphenoxy)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111787828
1-[2-(3-methoxyphenoxy)propyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111678891

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111678973) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1nnc(C)n1C)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DYCVWOMHOFUQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2.HI/c1-12(25-15-8-6-7-14(9-15)24-5)10-19-17(18-3)20-11-16-22-21-13(2)23(16)4;/h6-9,12H,10-11H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111678973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).