1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C18H22BrN3O3 — CID 111078185

IUPAC1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCOc2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H22BrN3O3/c1-23-16-7-6-13(10-17(16)24-2)12-22-18(20)21-8-9-25-15-5-3-4-14(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H3,20,21,22)
InChIKeyQYRQPJNNPVJDJV-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.95
Rot. Bonds8

About 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111078185) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111078185
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCOc2cccc(Br)c2)cc1OC
InChIInChI=1S/C18H22BrN3O3/c1-23-16-7-6-13(10-17(16)24-2)12-22-18(20)21-8-9-25-15-5-3-4-14(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H3,20,21,22)
InChIKeyQYRQPJNNPVJDJV-UHFFFAOYSA-N
XLogP2.95
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.95
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111084989
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111084988
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
4-(bromomethyl)-1-[2-(3-bromophenoxy)ethoxy]-2-methoxybenzene
CID 63535512
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111078185) is 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCCOc2cccc(Br)c2)cc1OC.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is QYRQPJNNPVJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-23-16-7-6-13(10-17(16)24-2)12-22-18(20)21-8-9-25-15-5-3-4-14(19)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 408.30 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).