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

C17H21BrIN3O2 — CID 111094609

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc(C)cc2)cc(Br)c1OC.I
InChIInChI=1S/C17H20BrN3O2.HI/c1-11-4-6-13(7-5-11)21-17(19)20-10-12-8-14(18)16(23-3)15(9-12)22-2;/h4-9H,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyGPKPCNJPXTYZFV-UHFFFAOYSA-N
MW506.18 g/mol
LogP4.32
Rot. Bonds5

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

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111094609) has the molecular formula C17H21BrIN3O2 and a molecular weight of 506.18 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111094609
Molecular FormulaC17H21BrIN3O2
Molecular Weight506.18 g/mol
Exact Mass504.99
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)Nc2ccc(C)cc2)cc(Br)c1OC.I
InChIInChI=1S/C17H20BrN3O2.HI/c1-11-4-6-13(7-5-11)21-17(19)20-10-12-8-14(18)16(23-3)15(9-12)22-2;/h4-9H,10H2,1-3H3,(H3,19,20,21);1H
InChIKeyGPKPCNJPXTYZFV-UHFFFAOYSA-N
XLogP4.32
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.18
LogP ≤ 54.32
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-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111085687
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093548
2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930329
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111068560
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030833
2-[(4-methoxy-3-methylphenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111095695
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111094609) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is COc1cc(C/N=C(\N)Nc2ccc(C)cc2)cc(Br)c1OC.I.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is GPKPCNJPXTYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2.HI/c1-11-4-6-13(7-5-11)21-17(19)20-10-12-8-14(18)16(23-3)15(9-12)22-2;/h4-9H,10H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 506.18 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111094609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).