1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine

C17H22N4O2 — CID 111023388

IUPAC1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccnc2)c1
InChIInChI=1S/C17H22N4O2/c1-3-22-14-7-8-16(23-4-2)15(10-14)21-17(18)20-12-13-6-5-9-19-11-13/h5-11H,3-4,12H2,1-2H3,(H3,18,20,21)
InChIKeyKUEWZGGGSVSFRB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.81
Rot. Bonds7

About 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine

1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine (PubChem CID 111023388) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
PubChem CID111023388
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2cccnc2)c1
InChIInChI=1S/C17H22N4O2/c1-3-22-14-7-8-16(23-4-2)15(10-14)21-17(18)20-12-13-6-5-9-19-11-13/h5-11H,3-4,12H2,1-2H3,(H3,18,20,21)
InChIKeyKUEWZGGGSVSFRB-UHFFFAOYSA-N
XLogP2.81
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051379
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111817223
N-[3-[[[amino-(2,5-diethoxyanilino)methylidene]amino]methyl]phenyl]butanamide
CID 111061643
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine (CID 111023388) is 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine is CCOc1ccc(OCC)c(N/C(N)=N/Cc2cccnc2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine?
The InChIKey is KUEWZGGGSVSFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-22-14-7-8-16(23-4-2)15(10-14)21-17(18)20-12-13-6-5-9-19-11-13/h5-11H,3-4,12H2,1-2H3,(H3,18,20,21).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine?
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine has a molecular weight of 314.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).