N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide

C23H28N4O5 — CID 4140504

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide (PubChem CID 4140504) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
• PubChem CID: 4140504
• Molecular Formula: C23H28N4O5
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide
• SMILES: CCC(C)(C)NC(=O)CN(Cc1cccnc1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H28N4O5/c1-4-23(2,3)26-20(28)15-27(14-16-6-5-9-24-13-16)22(30)21(29)25-17-7-8-18-19(12-17)32-11-10-31-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: OHDNGPXGBOWSHK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide (CID 4140504) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide is CCC(C)(C)NC(=O)CN(Cc1cccnc1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?

The InChIKey is OHDNGPXGBOWSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-23(2,3)26-20(28)15-27(14-16-6-5-9-24-13-16)22(30)21(29)25-17-7-8-18-19(12-17)32-11-10-31-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,25,29)(H,26,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide has a molecular weight of 440.50 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 4140504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).