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

C31H35N3O4 — CID 24802667

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

N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (PubChem CID 24802667) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• PubChem CID: 24802667
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)cc1
• InChI: InChI=1S/C31H35N3O4/c1-37-25-12-10-23(11-13-25)14-17-32-31(36)27-7-3-2-6-26(27)24-15-18-33(19-16-24)20-21-34-28-8-4-5-9-29(28)38-22-30(34)35/h2-13,24H,14-22H2,1H3,(H,32,36)
• InChIKey: WSTORFULHBLPMF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide (CID 24802667) is N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide.

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

The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is COc1ccc(CCNC(=O)c2ccccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)cc1.

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

The InChIKey is WSTORFULHBLPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-37-25-12-10-23(11-13-25)14-17-32-31(36)27-7-3-2-6-26(27)24-15-18-33(19-16-24)20-21-34-28-8-4-5-9-29(28)38-22-30(34)35/h2-13,24H,14-22H2,1H3,(H,32,36).

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

N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)ethyl]-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 24802667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).