2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine

C21H20N2O3 — CID 110535961

IUPAC2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine
SMILESCCOc1c(OC)cc(C2=Nc3cccc4cccc(c34)N2)cc1OC
InChIInChI=1S/C21H20N2O3/c1-4-26-20-17(24-2)11-14(12-18(20)25-3)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyXFIBNRUJBXEGPH-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.76
Rot. Bonds5

About 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine

2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine (PubChem CID 110535961) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine.

Molecular Properties

Compound Name2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine
PubChem CID110535961
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine
SMILESCCOc1c(OC)cc(C2=Nc3cccc4cccc(c34)N2)cc1OC
InChIInChI=1S/C21H20N2O3/c1-4-26-20-17(24-2)11-14(12-18(20)25-3)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,4H2,1-3H3,(H,22,23)
InChIKeyXFIBNRUJBXEGPH-UHFFFAOYSA-N
XLogP4.76
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine?
The IUPAC name of 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine (CID 110535961) is 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine.
What is the SMILES notation for 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine?
The canonical SMILES for 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine is CCOc1c(OC)cc(C2=Nc3cccc4cccc(c34)N2)cc1OC.
What is the InChIKey of 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine?
The InChIKey is XFIBNRUJBXEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-4-26-20-17(24-2)11-14(12-18(20)25-3)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine?
2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine has a molecular weight of 348.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine is sourced from PubChem (CID 110535961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).