1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

C25H27IN6O2 — CID 111081545

IUPAC1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)c1.I
InChIInChI=1S/C25H26N6O2.HI/c1-32-21-11-12-24(33-2)23(13-21)30-25(26)28-14-20-5-3-4-6-22(20)19-9-7-18(8-10-19)15-31-17-27-16-29-31;/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30);1H
InChIKeyWKIIBVAFZAZBIK-UHFFFAOYSA-N
MW570.44 g/mol
LogP4.56
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111081545) has the molecular formula C25H27IN6O2 and a molecular weight of 570.44 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111081545
Molecular FormulaC25H27IN6O2
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)c1.I
InChIInChI=1S/C25H26N6O2.HI/c1-32-21-11-12-24(33-2)23(13-21)30-25(26)28-14-20-5-3-4-6-22(20)19-9-7-18(8-10-19)15-31-17-27-16-29-31;/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30);1H
InChIKeyWKIIBVAFZAZBIK-UHFFFAOYSA-N
XLogP4.56
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 54.56
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-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
1-butyl-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081513
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
1-(2-methylprop-2-enyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081558
1-(cyclobutylmethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081550
1-(2-pyridin-2-ylethyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081543
1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111090791
1-(2,5-dimethoxyphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033263
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111036308
1-(2,5-dimethoxyphenyl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110027052
1-(2,5-dimethoxyphenyl)-2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047075
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide (CID 111081545) is 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3cncn3)cc2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WKIIBVAFZAZBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2.HI/c1-32-21-11-12-24(33-2)23(13-21)30-25(26)28-14-20-5-3-4-6-22(20)19-9-7-18(8-10-19)15-31-17-27-16-29-31;/h3-13,16-17H,14-15H2,1-2H3,(H3,26,28,30);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 570.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).