N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H24ClN3O4 — CID 56504297

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 56504297) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 56504297
• Molecular Formula: C22H24ClN3O4
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1C(=O)CCC2
• InChI: InChI=1S/C22H24ClN3O4/c1-14-20-17(27)6-3-7-18(20)30-21(14)22(29)24-13-19(28)26-10-8-25(9-11-26)16-5-2-4-15(23)12-16/h2,4-5,12H,3,6-11,13H2,1H3,(H,24,29)
• InChIKey: LINVNIXKJRJZGY-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 56504297) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)oc2c1C(=O)CCC2.

What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is LINVNIXKJRJZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-14-20-17(27)6-3-7-18(20)30-21(14)22(29)24-13-19(28)26-10-8-25(9-11-26)16-5-2-4-15(23)12-16/h2,4-5,12H,3,6-11,13H2,1H3,(H,24,29).

What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56504297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).