2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine

C17H22N4O — CID 111802890

IUPAC2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCOc1cccnc1
InChIInChI=1S/C17H22N4O/c1-21(2)17(20-13-15-7-4-3-5-8-15)19-11-12-22-16-9-6-10-18-14-16/h3-10,14H,11-13H2,1-2H3,(H,19,20)
InChIKeySJXJAEPEVQEGIR-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.17
Rot. Bonds6

About 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine

2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine (PubChem CID 111802890) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine
PubChem CID111802890
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCOc1cccnc1
InChIInChI=1S/C17H22N4O/c1-21(2)17(20-13-15-7-4-3-5-8-15)19-11-12-22-16-9-6-10-18-14-16/h3-10,14H,11-13H2,1-2H3,(H,19,20)
InChIKeySJXJAEPEVQEGIR-UHFFFAOYSA-N
XLogP2.17
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1-benzyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111546323
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N-pyridin-3-ylacetamide
CID 111093026
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine (CID 111802890) is 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine is CN(C)/C(=N\Cc1ccccc1)NCCOc1cccnc1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
The InChIKey is SJXJAEPEVQEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-21(2)17(20-13-15-7-4-3-5-8-15)19-11-12-22-16-9-6-10-18-14-16/h3-10,14H,11-13H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine?
2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine has a molecular weight of 298.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine is sourced from PubChem (CID 111802890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).