2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide

C22H26N2O4 — CID 17495586

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 17495586) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 17495586
• Molecular Formula: C22H26N2O4
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.19
• IUPAC Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c1
• InChI: InChI=1S/C22H26N2O4/c1-26-18-6-2-5-17(14-18)23-22(25)15-24-10-3-7-19(24)16-8-9-20-21(13-16)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3,(H,23,25)
• InChIKey: KJALLAUPVUNDNE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 17495586) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2CCCC2c2ccc3c(c2)OCCCO3)c1.

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

The InChIKey is KJALLAUPVUNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-18-6-2-5-17(14-18)23-22(25)15-24-10-3-7-19(24)16-8-9-20-21(13-16)28-12-4-11-27-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3,(H,23,25).

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

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 17495586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).