1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

C23H32FN3O3 — CID 86880113

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (PubChem CID 86880113) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
• PubChem CID: 86880113
• Molecular Formula: C23H32FN3O3
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.24
• IUPAC Name: 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
• SMILES: CCC(CC)C(=O)N1CCC(NC(=O)NC(C)c2oc3ccc(F)cc3c2C)CC1
• InChI: InChI=1S/C23H32FN3O3/c1-5-16(6-2)22(28)27-11-9-18(10-12-27)26-23(29)25-15(4)21-14(3)19-13-17(24)7-8-20(19)30-21/h7-8,13,15-16,18H,5-6,9-12H2,1-4H3,(H2,25,26,29)
• InChIKey: KOIBWPYVDLIOJW-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea (CID 86880113) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea.

What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is CCC(CC)C(=O)N1CCC(NC(=O)NC(C)c2oc3ccc(F)cc3c2C)CC1.

What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

The InChIKey is KOIBWPYVDLIOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-5-16(6-2)22(28)27-11-9-18(10-12-27)26-23(29)25-15(4)21-14(3)19-13-17(24)7-8-20(19)30-21/h7-8,13,15-16,18H,5-6,9-12H2,1-4H3,(H2,25,26,29).

What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea?

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea has a molecular weight of 417.53 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea is sourced from PubChem (CID 86880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).