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

C19H25BrIN3O2 — CID 111098950

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1OC.I
InChIInChI=1S/C19H24BrN3O2.HI/c1-12(2)13-6-5-7-15(8-13)23-19(21)22-11-14-9-17(24-3)18(25-4)10-16(14)20;/h5-10,12H,11H2,1-4H3,(H3,21,22,23);1H
InChIKeyCWBFSOCQZLPSEO-UHFFFAOYSA-N
MW534.24 g/mol
LogP5.13
Rot. Bonds6

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

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111098950) has the molecular formula C19H25BrIN3O2 and a molecular weight of 534.24 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111098950
Molecular FormulaC19H25BrIN3O2
Molecular Weight534.24 g/mol
Exact Mass533.02
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCOc1cc(Br)c(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1OC.I
InChIInChI=1S/C19H24BrN3O2.HI/c1-12(2)13-6-5-7-15(8-13)23-19(21)22-11-14-9-17(24-3)18(25-4)10-16(14)20;/h5-10,12H,11H2,1-4H3,(H3,21,22,23);1H
InChIKeyCWBFSOCQZLPSEO-UHFFFAOYSA-N
XLogP5.13
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 55.13
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-phenylguanidine;hydroiodide
CID 110930620
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111809094
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111813210
2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111800494
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 120602879
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111098950) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is COc1cc(Br)c(C/N=C(\N)Nc2cccc(C(C)C)c2)cc1OC.I.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is CWBFSOCQZLPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2.HI/c1-12(2)13-6-5-7-15(8-13)23-19(21)22-11-14-9-17(24-3)18(25-4)10-16(14)20;/h5-10,12H,11H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 534.24 g/mol, XLogP of 5.13, 6 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-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).