1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C16H19BrN4O — CID 110969100

IUPAC1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCCOc1cccc(Br)c1)NCc1ccccn1
InChIInChI=1S/C16H19BrN4O/c1-18-16(21-12-14-6-2-3-8-19-14)20-9-10-22-15-7-4-5-13(17)11-15/h2-8,11H,9-10,12H2,1H3,(H2,18,20,21)
InChIKeyGFRJLSXYCWHXMF-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.59
Rot. Bonds6

About 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110969100) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110969100
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCCOc1cccc(Br)c1)NCc1ccccn1
InChIInChI=1S/C16H19BrN4O/c1-18-16(21-12-14-6-2-3-8-19-14)20-9-10-22-15-7-4-5-13(17)11-15/h2-8,11H,9-10,12H2,1H3,(H2,18,20,21)
InChIKeyGFRJLSXYCWHXMF-UHFFFAOYSA-N
XLogP2.59
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
2-methyl-1-[2-(4-propan-2-ylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968847
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951680
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194310
1-(3-methoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973114
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629035
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
1-[2-(3-bromophenoxy)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531287
1-(3-ethoxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111222251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 110969100) is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(/NCCOc1cccc(Br)c1)NCc1ccccn1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is GFRJLSXYCWHXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-18-16(21-12-14-6-2-3-8-19-14)20-9-10-22-15-7-4-5-13(17)11-15/h2-8,11H,9-10,12H2,1H3,(H2,18,20,21).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 363.26 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110969100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).