2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide

C16H19BrIN3O2 — CID 110930620

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2ccccc2)cc1OC.I
InChIInChI=1S/C16H18BrN3O2.HI/c1-21-14-8-11(13(17)9-15(14)22-2)10-19-16(18)20-12-6-4-3-5-7-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyGKGSXCVWDPFDOE-UHFFFAOYSA-N
MW492.16 g/mol
LogP4.01
Rot. Bonds5

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

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110930620) has the molecular formula C16H19BrIN3O2 and a molecular weight of 492.16 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
PubChem CID110930620
Molecular FormulaC16H19BrIN3O2
Molecular Weight492.16 g/mol
Exact Mass490.97
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2ccccc2)cc1OC.I
InChIInChI=1S/C16H18BrN3O2.HI/c1-21-14-8-11(13(17)9-15(14)22-2)10-19-16(18)20-12-6-4-3-5-7-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyGKGSXCVWDPFDOE-UHFFFAOYSA-N
XLogP4.01
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 111117542
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110926580
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide (CID 110930620) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide is COc1cc(Br)c(C/N=C(\N)Nc2ccccc2)cc1OC.I.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is GKGSXCVWDPFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2.HI/c1-21-14-8-11(13(17)9-15(14)22-2)10-19-16(18)20-12-6-4-3-5-7-12;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 492.16 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-phenylguanidine;hydroiodide is sourced from PubChem (CID 110930620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).