N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

C32H37N3O5 — CID 24802666

About N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24802666) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 24802666
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• SMILES: COc1ccc(OC)c(CCNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)c1
• InChI: InChI=1S/C32H37N3O5/c1-38-25-11-12-29(39-2)24(21-25)13-16-33-32(37)27-8-4-3-7-26(27)23-14-17-34(18-15-23)19-20-35-28-9-5-6-10-30(28)40-22-31(35)36/h3-12,21,23H,13-20,22H2,1-2H3,(H,33,37)
• InChIKey: IUUQUXCLRODDCN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24802666) is N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is COc1ccc(OC)c(CCNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)c1.

What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

The InChIKey is IUUQUXCLRODDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-38-25-11-12-29(39-2)24(21-25)13-16-33-32(37)27-8-4-3-7-26(27)23-14-17-34(18-15-23)19-20-35-28-9-5-6-10-30(28)40-22-31(35)36/h3-12,21,23H,13-20,22H2,1-2H3,(H,33,37).

What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide?

N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 543.66 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24802666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).