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

C24H37N3O3 — CID 56574951

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide (PubChem CID 56574951) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• PubChem CID: 56574951
• Molecular Formula: C24H37N3O3
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.28
• IUPAC Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
• SMILES: CC(C)C(NC(=O)CN1CCCC1CN1CCCC1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H37N3O3/c1-18(2)24(19-8-9-21-22(15-19)30-14-6-13-29-21)25-23(28)17-27-12-5-7-20(27)16-26-10-3-4-11-26/h8-9,15,18,20,24H,3-7,10-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: NIQVLWZOPWBGAU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide (CID 56574951) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide.

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

The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide is CC(C)C(NC(=O)CN1CCCC1CN1CCCC1)c1ccc2c(c1)OCCCO2.

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

The InChIKey is NIQVLWZOPWBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-18(2)24(19-8-9-21-22(15-19)30-14-6-13-29-21)25-23(28)17-27-12-5-7-20(27)16-26-10-3-4-11-26/h8-9,15,18,20,24H,3-7,10-14,16-17H2,1-2H3,(H,25,28).

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 415.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 56574951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).