2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C20H21N5O4 — CID 6860063

IUPAC2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C20H21N5O4/c1-3-28-19-10-15(11-23-25-13-21-22-14-25)8-9-18(19)29-12-20(26)24-16-6-4-5-7-17(16)27-2/h4-11,13-14H,3,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyYLUWDJKAWNZJQS-FOKLQQMPSA-N
MW395.42 g/mol
LogP2.59
Rot. Bonds9

About 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 6860063) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID6860063
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C20H21N5O4/c1-3-28-19-10-15(11-23-25-13-21-22-14-25)8-9-18(19)29-12-20(26)24-16-6-4-5-7-17(16)27-2/h4-11,13-14H,3,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyYLUWDJKAWNZJQS-FOKLQQMPSA-N
XLogP2.59
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 6860063) is 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide is CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is YLUWDJKAWNZJQS-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-3-28-19-10-15(11-23-25-13-21-22-14-25)8-9-18(19)29-12-20(26)24-16-6-4-5-7-17(16)27-2/h4-11,13-14H,3,12H2,1-2H3,(H,24,26)/b23-11+.
What are the key properties of 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 395.42 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 6860063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).