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

C18H22BrN3O2 — CID 111098917

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C18H22BrN3O2/c1-11-5-12(2)7-14(6-11)22-18(20)21-10-13-8-16(23-3)17(24-4)9-15(13)19/h5-9H,10H2,1-4H3,(H3,20,21,22)
InChIKeyTZBYWCJCSLPYMQ-UHFFFAOYSA-N
MW392.30 g/mol
LogP4.01
Rot. Bonds5

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

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111098917) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111098917
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C18H22BrN3O2/c1-11-5-12(2)7-14(6-11)22-18(20)21-10-13-8-16(23-3)17(24-4)9-15(13)19/h5-9H,10H2,1-4H3,(H3,20,21,22)
InChIKeyTZBYWCJCSLPYMQ-UHFFFAOYSA-N
XLogP4.01
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111819740
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111819739
1-(3,5-dimethylphenyl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111034928
1-(3,5-dimethylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806552
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 75467083

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine (CID 111098917) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine is COc1cc(Br)c(C/N=C(\N)Nc2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is TZBYWCJCSLPYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11-5-12(2)7-14(6-11)22-18(20)21-10-13-8-16(23-3)17(24-4)9-15(13)19/h5-9H,10H2,1-4H3,(H3,20,21,22).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 392.30 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111098917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).