N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C22H35N3O3 — CID 86823748

About N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 86823748) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
• PubChem CID: 86823748
• Molecular Formula: C22H35N3O3
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.27
• IUPAC Name: N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
• SMILES: CCN1CCN(CC(C)CNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1
• InChI: InChI=1S/C22H35N3O3/c1-6-24-7-9-25(10-8-24)14-15(2)13-23-21(27)20-16(3)19-17(26)11-22(4,5)12-18(19)28-20/h15H,6-14H2,1-5H3,(H,23,27)
• InChIKey: OBAACHXGGOFFFV-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 86823748) is N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is CCN1CCN(CC(C)CNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)CC1.

What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

The InChIKey is OBAACHXGGOFFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-6-24-7-9-25(10-8-24)14-15(2)13-23-21(27)20-16(3)19-17(26)11-22(4,5)12-18(19)28-20/h15H,6-14H2,1-5H3,(H,23,27).

What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?

N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 86823748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).