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

C18H23BrIN3O2 — CID 111216456

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1OC.I
InChIInChI=1S/C18H22BrN3O2.HI/c1-20-18(22-12-14-6-4-5-7-16(14)23-2)21-11-13-8-9-17(24-3)15(19)10-13;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyGPQGJHKHSFNALQ-UHFFFAOYSA-N
MW520.21 g/mol
LogP3.95
Rot. Bonds6

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

1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111216456) has the molecular formula C18H23BrIN3O2 and a molecular weight of 520.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111216456
Molecular FormulaC18H23BrIN3O2
Molecular Weight520.21 g/mol
Exact Mass519.00
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1OC.I
InChIInChI=1S/C18H22BrN3O2.HI/c1-20-18(22-12-14-6-4-5-7-16(14)23-2)21-11-13-8-9-17(24-3)15(19)10-13;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyGPQGJHKHSFNALQ-UHFFFAOYSA-N
XLogP3.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.21
LogP ≤ 53.95
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-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363148
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346312
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975390
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111216456) is 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GPQGJHKHSFNALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2.HI/c1-20-18(22-12-14-6-4-5-7-16(14)23-2)21-11-13-8-9-17(24-3)15(19)10-13;/h4-10H,11-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 520.21 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111216456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).