1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C18H24N4O — CID 111047656

IUPAC1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C18H24N4O/c1-18(2,3)22-17(19)21-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-20-15/h4-11H,12-13H2,1-3H3,(H3,19,21,22)
InChIKeyIOTFLGRFQWPEJP-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.86
Rot. Bonds5

About 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111047656) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111047656
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C18H24N4O/c1-18(2,3)22-17(19)21-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-20-15/h4-11H,12-13H2,1-3H3,(H3,19,21,22)
InChIKeyIOTFLGRFQWPEJP-UHFFFAOYSA-N
XLogP2.86
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.86
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-tert-butyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054263
1-(3,5-dimethylphenyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047653
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110925910
1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 95766827
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
4-methyl-N'-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920328
1-(3-ethylphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047987
N'-hydroxy-2-[4-(pyridin-2-ylmethoxy)phenyl]ethanimidamide
CID 24703645
1-cyclopropyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110987663
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-ethyl-3-prop-2-enyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110979568
1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75415092

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111047656) is 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CC(C)(C)N/C(N)=N/Cc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is IOTFLGRFQWPEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2,3)22-17(19)21-12-14-7-9-16(10-8-14)23-13-15-6-4-5-11-20-15/h4-11H,12-13H2,1-3H3,(H3,19,21,22).
What are the key properties of 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 312.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111047656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).