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

C25H33N3O3 — CID 51956469

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

3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 51956469) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 51956469
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1cccc(N2CCN(CC[C@H](C)NC(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c1
• InChI: InChI=1S/C25H33N3O3/c1-17-6-4-7-20(16-17)28-14-12-27(13-15-28)11-10-18(2)26-25(30)24-19(3)23-21(29)8-5-9-22(23)31-24/h4,6-7,16,18H,5,8-15H2,1-3H3,(H,26,30)/t18-/m0/s1
• InChIKey: XXLKLFWVKSMPDL-SFHVURJKSA-N
• XLogP: 3.75
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 51956469) is 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cccc(N2CCN(CC[C@H](C)NC(=O)c3oc4c(c3C)C(=O)CCC4)CC2)c1.

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

The InChIKey is XXLKLFWVKSMPDL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-6-4-7-20(16-17)28-14-12-27(13-15-28)11-10-18(2)26-25(30)24-19(3)23-21(29)8-5-9-22(23)31-24/h4,6-7,16,18H,5,8-15H2,1-3H3,(H,26,30)/t18-/m0/s1.

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

3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(2S)-4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 51956469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).