1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C33H44N4O6 — CID 70107219

About 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 70107219) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 70107219
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: CCN(CC)CCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OC)c2)CC1
• InChI: InChI=1S/C33H44N4O6/c1-4-34(5-2)17-16-31(38)35-20-14-26(15-21-35)43-27-10-11-28(30(22-27)41-3)32(39)36-18-12-25(13-19-36)37-29-9-7-6-8-24(29)23-42-33(37)40/h6-11,22,25-26H,4-5,12-21,23H2,1-3H3
• InChIKey: OXJMWEGKYRARPK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 91.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 70107219) is 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CCN(CC)CCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OC)c2)CC1.

What is the InChIKey of 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is OXJMWEGKYRARPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-4-34(5-2)17-16-31(38)35-20-14-26(15-21-35)43-27-10-11-28(30(22-27)41-3)32(39)36-18-12-25(13-19-36)37-29-9-7-6-8-24(29)23-42-33(37)40/h6-11,22,25-26H,4-5,12-21,23H2,1-3H3.

What are the key properties of 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 592.74 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70107219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).