1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

C18H23BrIN3O — CID 110948881

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)NC(C)c1ccccc1.I
InChIInChI=1S/C18H22BrN3O.HI/c1-13(14-7-5-4-6-8-14)22-18(20-2)21-12-15-11-16(19)9-10-17(15)23-3;/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLGELXKAEJYIVMD-UHFFFAOYSA-N
MW504.21 g/mol
LogP4.50
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948881) has the molecular formula C18H23BrIN3O and a molecular weight of 504.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948881
Molecular FormulaC18H23BrIN3O
Molecular Weight504.21 g/mol
Exact Mass503.01
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)NC(C)c1ccccc1.I
InChIInChI=1S/C18H22BrN3O.HI/c1-13(14-7-5-4-6-8-14)22-18(20-2)21-12-15-11-16(19)9-10-17(15)23-3;/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1H
InChIKeyLGELXKAEJYIVMD-UHFFFAOYSA-N
XLogP4.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.21
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949264
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545893
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014810
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545776

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948881) is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1cc(Br)ccc1OC)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is LGELXKAEJYIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O.HI/c1-13(14-7-5-4-6-8-14)22-18(20-2)21-12-15-11-16(19)9-10-17(15)23-3;/h4-11,13H,12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 504.21 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).