N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide

C23H28N2O5 — CID 9258009

About N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide

N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide (PubChem CID 9258009) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide
• PubChem CID: 9258009
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)NCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1
• InChI: InChI=1S/C23H28N2O5/c1-4-28-18-8-5-16(6-9-18)23(27)24-14-21(26)25-22(15(2)3)17-7-10-19-20(13-17)30-12-11-29-19/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,24,27)(H,25,26)/t22-/m0/s1
• InChIKey: HEUFNEAAYQZTST-QFIPXVFZSA-N
• XLogP: 3.10
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide?

The IUPAC name of N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide (CID 9258009) is N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide.

What is the SMILES notation for N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide?

The canonical SMILES for N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1.

What is the InChIKey of N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide?

The InChIKey is HEUFNEAAYQZTST-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-28-18-8-5-16(6-9-18)23(27)24-14-21(26)25-22(15(2)3)17-7-10-19-20(13-17)30-12-11-29-19/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,24,27)(H,25,26)/t22-/m0/s1.

What are the key properties of N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide?

N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-4-ethoxybenzamide is sourced from PubChem (CID 9258009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).