N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide

C24H30N4O4 — CID 24506990

About N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide

N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide (PubChem CID 24506990) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
• PubChem CID: 24506990
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)n(CC2CCCO2)c1C
• InChI: InChI=1S/C24H30N4O4/c1-16-17(2)28(14-19-5-4-8-30-19)24(20(16)12-25)26-23(29)15-27(3)13-18-6-7-21-22(11-18)32-10-9-31-21/h6-7,11,19H,4-5,8-10,13-15H2,1-3H3,(H,26,29)
• InChIKey: BPXRRBVFRWXLJM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 88.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?

The IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide (CID 24506990) is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide.

What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?

The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)n(CC2CCCO2)c1C.

What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?

The InChIKey is BPXRRBVFRWXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-16-17(2)28(14-19-5-4-8-30-19)24(20(16)12-25)26-23(29)15-27(3)13-18-6-7-21-22(11-18)32-10-9-31-21/h6-7,11,19H,4-5,8-10,13-15H2,1-3H3,(H,26,29).

What are the key properties of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide?

N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide has a molecular weight of 438.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetamide is sourced from PubChem (CID 24506990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).