1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine

C13H22N4O — CID 110965149

IUPAC1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)n1)NC(C)(C)C
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-12(14-4)15-9-10-7-6-8-11(16-10)18-5/h6-8H,9H2,1-5H3,(H2,14,15,17)
InChIKeyGWEQSPUAYXGNHL-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.55
Rot. Bonds3

About 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine

1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine (PubChem CID 110965149) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
PubChem CID110965149
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(OC)n1)NC(C)(C)C
InChIInChI=1S/C13H22N4O/c1-13(2,3)17-12(14-4)15-9-10-7-6-8-11(16-10)18-5/h6-8H,9H2,1-5H3,(H2,14,15,17)
InChIKeyGWEQSPUAYXGNHL-UHFFFAOYSA-N
XLogP1.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.55
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'}

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Related Compounds

1-[(6-methoxy-2-pyridinyl)methyl]-2,3-dimethylguanidine
CID 110916980
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227678
1-[(4-fluorophenyl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111232770
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360710
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345994
1-hexyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111162173
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111534050
1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine
CID 111240247
1-[2-(4-chlorophenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111197035
1-(3-butoxypropyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111240246
1-[2-(2-methoxyphenyl)ethyl]-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111340690
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621969

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine (CID 110965149) is 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(OC)n1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is GWEQSPUAYXGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)17-12(14-4)15-9-10-7-6-8-11(16-10)18-5/h6-8H,9H2,1-5H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine?
1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 250.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 110965149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).