N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C22H25N3O3 — CID 71827898

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 71827898) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• PubChem CID: 71827898
• Molecular Formula: C22H25N3O3
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.19
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
• SMILES: CC(C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C22H25N3O3/c1-14(2)21(22-23-16-6-3-4-7-17(16)24-22)25-20(26)13-15-8-9-18-19(12-15)28-11-5-10-27-18/h3-4,6-9,12,14,21H,5,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t21-/m0/s1
• InChIKey: BLTDVGPOUCERPX-NRFANRHFSA-N
• XLogP: 3.78
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 71827898) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is CC(C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

The InChIKey is BLTDVGPOUCERPX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)21(22-23-16-6-3-4-7-17(16)24-22)25-20(26)13-15-8-9-18-19(12-15)28-11-5-10-27-18/h3-4,6-9,12,14,21H,5,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 379.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 71827898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).