1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide

C25H33N3O5 — CID 55642248

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide (PubChem CID 55642248) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide
• PubChem CID: 55642248
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCC(C2CCOC2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H33N3O5/c1-17-13-21(18(2)28(17)20-3-4-23-24(14-20)33-12-11-32-23)25(29)26-15-22(19-5-8-31-16-19)27-6-9-30-10-7-27/h3-4,13-14,19,22H,5-12,15-16H2,1-2H3,(H,26,29)
• InChIKey: XAUVPHDCFLIZPH-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 74.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide (CID 55642248) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCC(C2CCOC2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide?

The InChIKey is XAUVPHDCFLIZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-17-13-21(18(2)28(17)20-3-4-23-24(14-20)33-12-11-32-23)25(29)26-15-22(19-5-8-31-16-19)27-6-9-30-10-7-27/h3-4,13-14,19,22H,5-12,15-16H2,1-2H3,(H,26,29).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55642248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).