1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C16H24BrIN6O — CID 111700122

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C16H23BrN6O.HI/c1-4-15-22-21-11-23(15)8-7-19-16(18-2)20-10-12-9-13(17)5-6-14(12)24-3;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPAJJXIWPBNYOM-UHFFFAOYSA-N
MW523.22 g/mol
LogP2.59
Rot. Bonds7

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111700122) has the molecular formula C16H24BrIN6O and a molecular weight of 523.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111700122
Molecular FormulaC16H24BrIN6O
Molecular Weight523.22 g/mol
Exact Mass522.02
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C16H23BrN6O.HI/c1-4-15-22-21-11-23(15)8-7-19-16(18-2)20-10-12-9-13(17)5-6-14(12)24-3;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H
InChIKeyXPAJJXIWPBNYOM-UHFFFAOYSA-N
XLogP2.59
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111700271
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111512240
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111699334
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518882
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111518883
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516348
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109404521
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111700151
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111699402
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111698917

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111700122) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCc1cc(Br)ccc1OC.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XPAJJXIWPBNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6O.HI/c1-4-15-22-21-11-23(15)8-7-19-16(18-2)20-10-12-9-13(17)5-6-14(12)24-3;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 523.22 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111700122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).