N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide

C21H25NO4 — CID 1120176

About N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide

N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide (PubChem CID 1120176) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 1120176
• Molecular Formula: C21H25NO4
• Molecular Weight: 355.43 g/mol
• Exact Mass: 355.18
• IUPAC Name: N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m0/s1
• InChIKey: JMCDRUGSLQVARZ-MGPUTAFESA-N
• XLogP: 3.68
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide (CID 1120176) is N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N[C@@H](C)[C@H]2COc3ccccc3O2)cc1.

What is the InChIKey of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?

The InChIKey is JMCDRUGSLQVARZ-MGPUTAFESA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m0/s1.

What are the key properties of N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide?

N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 355.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 1120176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).