1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone

C26H32N2O6 — CID 55461908

About 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 55461908) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone
• PubChem CID: 55461908
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1OCC(O)CN1CC(C(=O)N2CCCCC2)Oc2ccccc21
• InChI: InChI=1S/C26H32N2O6/c1-18(29)19-10-11-23(24(14-19)32-2)33-17-20(30)15-28-16-25(26(31)27-12-6-3-7-13-27)34-22-9-5-4-8-21(22)28/h4-5,8-11,14,20,25,30H,3,6-7,12-13,15-17H2,1-2H3
• InChIKey: IXXHNVXWBMGAIO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone (CID 55461908) is 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCC(O)CN1CC(C(=O)N2CCCCC2)Oc2ccccc21.

What is the InChIKey of 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone?

The InChIKey is IXXHNVXWBMGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-18(29)19-10-11-23(24(14-19)32-2)33-17-20(30)15-28-16-25(26(31)27-12-6-3-7-13-27)34-22-9-5-4-8-21(22)28/h4-5,8-11,14,20,25,30H,3,6-7,12-13,15-17H2,1-2H3.

What are the key properties of 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone?

1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 468.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-hydroxy-3-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 55461908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).