N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C₁₈H₁₈N₂O₅ — CID 17460856

About N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17460856) has the molecular formula C₁₈H₁₈N₂O₅ and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 17460856
• Molecular Formula: C₁₈H₁₈N₂O₅
• Molecular Weight: 342.35 g/mol
• Exact Mass: 342.12
• IUPAC Name: N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c1-11-3-5-14(23-2)13(7-11)20-17(21)9-19-18(22)12-4-6-15-16(8-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: PTTHTOOSXGJVPB-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.35
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 17460856) is N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(C)cc1NC(=O)CNC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is PTTHTOOSXGJVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11-3-5-14(23-2)13(7-11)20-17(21)9-19-18(22)12-4-6-15-16(8-12)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,19,22)(H,20,21).

What are the key properties of N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17460856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17460856 — identifiers, structure, computed properties (public domain)

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