1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine

C16H20N4O — CID 111546323

IUPAC1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESC/N=C(\NCCOc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H20N4O/c1-17-16(20-12-14-6-3-2-4-7-14)19-10-11-21-15-8-5-9-18-13-15/h2-9,13H,10-12H2,1H3,(H2,17,19,20)
InChIKeyUMJLHPULDOBTTE-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.83
Rot. Bonds6

About 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine

1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 111546323) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID111546323
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESC/N=C(\NCCOc1cccnc1)NCc1ccccc1
InChIInChI=1S/C16H20N4O/c1-17-16(20-12-14-6-3-2-4-7-14)19-10-11-21-15-8-5-9-18-13-15/h2-9,13H,10-12H2,1H3,(H2,17,19,20)
InChIKeyUMJLHPULDOBTTE-UHFFFAOYSA-N
XLogP1.83
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.83
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

2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834838
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111983111
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111980936
1-hexyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111835312
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840193
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
1-cyclopropyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111335956
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine (CID 111546323) is 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine is C/N=C(\NCCOc1cccnc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is UMJLHPULDOBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-17-16(20-12-14-6-3-2-4-7-14)19-10-11-21-15-8-5-9-18-13-15/h2-9,13H,10-12H2,1H3,(H2,17,19,20).
What are the key properties of 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine?
1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 284.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 111546323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).