2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H27IN6O — CID 111276632

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(Cn2cncn2)c1.I
InChIInChI=1S/C21H26N6O.HI/c1-17-6-8-20(9-7-17)28-11-10-24-21(22-2)25-13-18-4-3-5-19(12-18)14-27-16-23-15-26-27;/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyXUWXHRNLJGHWCH-UHFFFAOYSA-N
MW506.39 g/mol
LogP3.00
Rot. Bonds8

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111276632) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111276632
Molecular FormulaC21H27IN6O
Molecular Weight506.39 g/mol
Exact Mass506.13
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(Cn2cncn2)c1.I
InChIInChI=1S/C21H26N6O.HI/c1-17-6-8-20(9-7-17)28-11-10-24-21(22-2)25-13-18-4-3-5-19(12-18)14-27-16-23-15-26-27;/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,24,25);1H
InChIKeyXUWXHRNLJGHWCH-UHFFFAOYSA-N
XLogP3.00
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-propyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111225738
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
2-methyl-1-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473379
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111398488
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278370
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111371744
N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111277662
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111356798
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111681174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111276632) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1cccc(Cn2cncn2)c1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XUWXHRNLJGHWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-17-6-8-20(9-7-17)28-11-10-24-21(22-2)25-13-18-4-3-5-19(12-18)14-27-16-23-15-26-27;/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111276632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).