N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H28N2O4 — CID 43044922

About N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43044922) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 43044922
• Molecular Formula: C23H28N2O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccccc1C(CNC(=O)C1Oc2ccccc2OC1C)N1CCCC1
• InChI: InChI=1S/C23H28N2O4/c1-16-22(29-21-12-6-5-11-20(21)28-16)23(26)24-15-18(25-13-7-8-14-25)17-9-3-4-10-19(17)27-2/h3-6,9-12,16,18,22H,7-8,13-15H2,1-2H3,(H,24,26)
• InChIKey: ZQQUDMVQVKXCQI-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43044922) is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccccc1C(CNC(=O)C1Oc2ccccc2OC1C)N1CCCC1.

What is the InChIKey of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ZQQUDMVQVKXCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-22(29-21-12-6-5-11-20(21)28-16)23(26)24-15-18(25-13-7-8-14-25)17-9-3-4-10-19(17)27-2/h3-6,9-12,16,18,22H,7-8,13-15H2,1-2H3,(H,24,26).

What are the key properties of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43044922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).