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

C23H26Cl2N2O5 — CID 39171394

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

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (PubChem CID 39171394) has the molecular formula C23H26Cl2N2O5 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
• PubChem CID: 39171394
• Molecular Formula: C23H26Cl2N2O5
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
• SMILES: CCN(CC)C(=O)COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1Cl
• InChI: InChI=1S/C23H26Cl2N2O5/c1-3-27(4-2)22(29)14-32-19-7-6-16(13-17(19)24)26-21(28)12-15-10-18(25)23-20(11-15)30-8-5-9-31-23/h6-7,10-11,13H,3-5,8-9,12,14H2,1-2H3,(H,26,28)
• InChIKey: RJXRUMZPZUFRKS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (CID 39171394) is N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

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

The canonical SMILES for N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is CCN(CC)C(=O)COc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)cc1Cl.

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

The InChIKey is RJXRUMZPZUFRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5/c1-3-27(4-2)22(29)14-32-19-7-6-16(13-17(19)24)26-21(28)12-15-10-18(25)23-20(11-15)30-8-5-9-31-23/h6-7,10-11,13H,3-5,8-9,12,14H2,1-2H3,(H,26,28).

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

N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide has a molecular weight of 481.38 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is sourced from PubChem (CID 39171394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).