2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C24H28N4O3 — CID 111061075

IUPAC2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1
InChIInChI=1S/C24H28N4O3/c1-18(2)31-22-11-9-20(10-12-22)28-24(25)27-17-19-8-13-23(26-16-19)30-15-14-29-21-6-4-3-5-7-21/h3-13,16,18H,14-15,17H2,1-2H3,(H3,25,27,28)
InChIKeyHESQACRZYVBYEN-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.25
Rot. Bonds10

About 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111061075) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111061075
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1
InChIInChI=1S/C24H28N4O3/c1-18(2)31-22-11-9-20(10-12-22)28-24(25)27-17-19-8-13-23(26-16-19)30-15-14-29-21-6-4-3-5-7-21/h3-13,16,18H,14-15,17H2,1-2H3,(H3,25,27,28)
InChIKeyHESQACRZYVBYEN-UHFFFAOYSA-N
XLogP4.25
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061059
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-butyl-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061031
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111061038
2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111052855
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111061142
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111061075) is 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)cc1.
What is the InChIKey of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is HESQACRZYVBYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18(2)31-22-11-9-20(10-12-22)28-24(25)27-17-19-8-13-23(26-16-19)30-15-14-29-21-6-4-3-5-7-21/h3-13,16,18H,14-15,17H2,1-2H3,(H3,25,27,28).
What are the key properties of 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 420.51 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111061075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).