1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C17H29BrIN3O2 — CID 111971463

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccc(OC)c(Br)c1.I
InChIInChI=1S/C17H28BrN3O2.HI/c1-13(2)7-9-23-10-8-20-17(19-3)21-12-14-5-6-16(22-4)15(18)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAJRRNWQGVBWYTK-UHFFFAOYSA-N
MW514.25 g/mol
LogP3.80
Rot. Bonds9

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971463) has the molecular formula C17H29BrIN3O2 and a molecular weight of 514.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971463
Molecular FormulaC17H29BrIN3O2
Molecular Weight514.25 g/mol
Exact Mass513.05
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1ccc(OC)c(Br)c1.I
InChIInChI=1S/C17H28BrN3O2.HI/c1-13(2)7-9-23-10-8-20-17(19-3)21-12-14-5-6-16(22-4)15(18)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAJRRNWQGVBWYTK-UHFFFAOYSA-N
XLogP3.80
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402619
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111970589
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111200781
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971357
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170919
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971463) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1ccc(OC)c(Br)c1.I.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AJRRNWQGVBWYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2.HI/c1-13(2)7-9-23-10-8-20-17(19-3)21-12-14-5-6-16(22-4)15(18)11-14;/h5-6,11,13H,7-10,12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 514.25 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).