1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H24BrFIN3O2 — CID 111382386

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)ccc1OC)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H23BrFN3O2.HI/c1-12(13-5-7-18(26-4)16(21)10-13)24-19(22-2)23-11-14-9-15(20)6-8-17(14)25-3;/h5-10,12H,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyNIUDSAWWFVFWPG-UHFFFAOYSA-N
MW552.23 g/mol
LogP4.65
Rot. Bonds6

About 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111382386) has the molecular formula C19H24BrFIN3O2 and a molecular weight of 552.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111382386
Molecular FormulaC19H24BrFIN3O2
Molecular Weight552.23 g/mol
Exact Mass551.01
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)ccc1OC)NC(C)c1ccc(OC)c(F)c1.I
InChIInChI=1S/C19H23BrFN3O2.HI/c1-12(13-5-7-18(26-4)16(21)10-13)24-19(22-2)23-11-14-9-15(20)6-8-17(14)25-3;/h5-10,12H,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyNIUDSAWWFVFWPG-UHFFFAOYSA-N
XLogP4.65
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.23
LogP ≤ 54.65
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-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111518641
1-[1-(3,4-difluorophenyl)ethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111324307
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-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
N-ethyl-2-[3-[[[N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111382348
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111977410
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111518632

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111382386) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(Br)ccc1OC)NC(C)c1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NIUDSAWWFVFWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2.HI/c1-12(13-5-7-18(26-4)16(21)10-13)24-19(22-2)23-11-14-9-15(20)6-8-17(14)25-3;/h5-10,12H,11H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 552.23 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111382386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).