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

C19H25BrIN3O2 — CID 111899842

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cc(OC)c(OC)cc1Br.I
InChIInChI=1S/C19H24BrN3O2.HI/c1-13-6-5-7-14(8-13)11-22-19(21-2)23-12-15-9-17(24-3)18(25-4)10-16(15)20;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyQHZVFZXSGMAVGF-UHFFFAOYSA-N
MW534.24 g/mol
LogP4.26
Rot. Bonds6

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

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899842) has the molecular formula C19H25BrIN3O2 and a molecular weight of 534.24 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899842
Molecular FormulaC19H25BrIN3O2
Molecular Weight534.24 g/mol
Exact Mass533.02
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCc1cc(OC)c(OC)cc1Br.I
InChIInChI=1S/C19H24BrN3O2.HI/c1-13-6-5-7-14(8-13)11-22-19(21-2)23-12-15-9-17(24-3)18(25-4)10-16(15)20;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyQHZVFZXSGMAVGF-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.24
LogP ≤ 54.26
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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111900434
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376867
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899624
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002363
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111899842) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C)c1)NCc1cc(OC)c(OC)cc1Br.I.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QHZVFZXSGMAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2.HI/c1-13-6-5-7-14(8-13)11-22-19(21-2)23-12-15-9-17(24-3)18(25-4)10-16(15)20;/h5-10H,11-12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 534.24 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).