2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C18H31BrIN3O3 — CID 111944526

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCCCCOCC.I
InChIInChI=1S/C18H30BrN3O3.HI/c1-5-20-18(21-9-7-8-10-25-6-2)22-13-14-11-15(19)17(24-4)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyKIKHYZXURUMDDX-UHFFFAOYSA-N
MW544.27 g/mol
LogP3.96
Rot. Bonds11

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111944526) has the molecular formula C18H31BrIN3O3 and a molecular weight of 544.27 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111944526
Molecular FormulaC18H31BrIN3O3
Molecular Weight544.27 g/mol
Exact Mass543.06
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCCCCOCC.I
InChIInChI=1S/C18H30BrN3O3.HI/c1-5-20-18(21-9-7-8-10-25-6-2)22-13-14-11-15(19)17(24-4)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyKIKHYZXURUMDDX-UHFFFAOYSA-N
XLogP3.96
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.27
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377774
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904817
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377998
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961714
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111944526) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)NCCCCOCC.I.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is KIKHYZXURUMDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN3O3.HI/c1-5-20-18(21-9-7-8-10-25-6-2)22-13-14-11-15(19)17(24-4)16(12-14)23-3;/h11-12H,5-10,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 544.27 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111944526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).