1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H20BrIN4O — CID 110969849

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccn1.I
InChIInChI=1S/C16H19BrN4O.HI/c1-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22-2)14(17)9-12;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyROAPNZVFKNSVRV-UHFFFAOYSA-N
MW491.17 g/mol
LogP3.34
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110969849) has the molecular formula C16H20BrIN4O and a molecular weight of 491.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110969849
Molecular FormulaC16H20BrIN4O
Molecular Weight491.17 g/mol
Exact Mass489.99
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccn1.I
InChIInChI=1S/C16H19BrN4O.HI/c1-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22-2)14(17)9-12;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H
InChIKeyROAPNZVFKNSVRV-UHFFFAOYSA-N
XLogP3.34
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.17
LogP ≤ 53.34
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-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967818
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216456
1-(3-bromo-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 29223796
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850870
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967928
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941131
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855
methyl 2-methoxy-5-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111193715
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966139
1-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968707

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110969849) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(Br)c1)NCc1ccccn1.I.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is ROAPNZVFKNSVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O.HI/c1-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22-2)14(17)9-12;/h3-9H,10-11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 491.17 g/mol, XLogP of 3.34, 5 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]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110969849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).