2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide

C25H24ClN3O4 — CID 55762905

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide (PubChem CID 55762905) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
• PubChem CID: 55762905
• Molecular Formula: C25H24ClN3O4
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
• SMILES: Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
• InChI: InChI=1S/C25H24ClN3O4/c1-16-8-9-19(28-25(31)27-18-6-3-2-4-7-18)15-21(16)29-23(30)14-17-12-20(26)24-22(13-17)32-10-5-11-33-24/h2-4,6-9,12-13,15H,5,10-11,14H2,1H3,(H,29,30)(H2,27,28,31)
• InChIKey: MAYOWFVRJUCPKN-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide?

The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide (CID 55762905) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide.

What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide?

The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide is Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.

What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide?

The InChIKey is MAYOWFVRJUCPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-16-8-9-19(28-25(31)27-18-6-3-2-4-7-18)15-21(16)29-23(30)14-17-12-20(26)24-22(13-17)32-10-5-11-33-24/h2-4,6-9,12-13,15H,5,10-11,14H2,1H3,(H,29,30)(H2,27,28,31).

What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide?

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide has a molecular weight of 465.94 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide is sourced from PubChem (CID 55762905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).