N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C32H33N5O5 — CID 43914501

About N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 43914501) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• PubChem CID: 43914501
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
• SMILES: CC1CCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)c5cc6ccccc6o5)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C32H33N5O5/c1-22-12-14-35(15-13-22)27-11-6-24(20-28(27)37(40)41)31(38)33-25-7-9-26(10-8-25)34-16-18-36(19-17-34)32(39)30-21-23-4-2-3-5-29(23)42-30/h2-11,20-22H,12-19H2,1H3,(H,33,38)
• InChIKey: PZBGUFVWVHVFBS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 112.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 43914501) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)c5cc6ccccc6o5)CC4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

The InChIKey is PZBGUFVWVHVFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-22-12-14-35(15-13-22)27-11-6-24(20-28(27)37(40)41)31(38)33-25-7-9-26(10-8-25)34-16-18-36(19-17-34)32(39)30-21-23-4-2-3-5-29(23)42-30/h2-11,20-22H,12-19H2,1H3,(H,33,38).

What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 567.65 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 43914501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).