2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

C17H20BrN3O3 — CID 111092798

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(Br)cc1C/N=C(\N)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20BrN3O3/c1-22-14-6-4-12(18)8-11(14)10-20-17(19)21-13-5-7-15(23-2)16(9-13)24-3/h4-9H,10H2,1-3H3,(H3,19,20,21)
InChIKeyUHNPZKOUTBXWNG-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.40
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111092798) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111092798
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(Br)cc1C/N=C(\N)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H20BrN3O3/c1-22-14-6-4-12(18)8-11(14)10-20-17(19)21-13-5-7-15(23-2)16(9-13)24-3/h4-9H,10H2,1-3H3,(H3,19,20,21)
InChIKeyUHNPZKOUTBXWNG-UHFFFAOYSA-N
XLogP3.40
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111092798) is 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(Br)cc1C/N=C(\N)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is UHNPZKOUTBXWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-22-14-6-4-12(18)8-11(14)10-20-17(19)21-13-5-7-15(23-2)16(9-13)24-3/h4-9H,10H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 394.27 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111092798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).