5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C19H22N2O5 — CID 50957533

About 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 50957533) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 50957533
• Molecular Formula: C19H22N2O5
• Molecular Weight: 358.39 g/mol
• Exact Mass: 358.15
• IUPAC Name: 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: COc1cc2c(cc1CNC(=O)c1c(C)[nH]c(C(C)=O)c1C)OCCO2
• InChI: InChI=1S/C19H22N2O5/c1-10-17(11(2)21-18(10)12(3)22)19(23)20-9-13-7-15-16(8-14(13)24-4)26-6-5-25-15/h7-8,21H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: KEHLCQBSKIVJRR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.39
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 50957533) is 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is COc1cc2c(cc1CNC(=O)c1c(C)[nH]c(C(C)=O)c1C)OCCO2.

What is the InChIKey of 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is KEHLCQBSKIVJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-10-17(11(2)21-18(10)12(3)22)19(23)20-9-13-7-15-16(8-14(13)24-4)26-6-5-25-15/h7-8,21H,5-6,9H2,1-4H3,(H,20,23).

What are the key properties of 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 50957533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).