N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide

C29H33N5O5 — CID 4509500

About N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide

N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide (PubChem CID 4509500) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide.

Molecular Properties

• Compound Name: N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide
• PubChem CID: 4509500
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide
• SMILES: O=C(NCCCCC(C(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O5/c35-28(23-9-3-1-4-10-23)30-18-6-5-11-26(33-19-7-2-8-20-33)29(36)32-31-21-25-16-17-27(39-25)22-12-14-24(15-13-22)34(37)38/h1,3-4,9-10,12-17,21,26H,2,5-8,11,18-20H2,(H,30,35)(H,32,36)
• InChIKey: DYJALXCYBSEKDC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide?

The IUPAC name of N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide (CID 4509500) is N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide.

What is the SMILES notation for N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide?

The canonical SMILES for N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide is O=C(NCCCCC(C(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCCCC1)c1ccccc1.

What is the InChIKey of N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide?

The InChIKey is DYJALXCYBSEKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c35-28(23-9-3-1-4-10-23)30-18-6-5-11-26(33-19-7-2-8-20-33)29(36)32-31-21-25-16-17-27(39-25)22-12-14-24(15-13-22)34(37)38/h1,3-4,9-10,12-17,21,26H,2,5-8,11,18-20H2,(H,30,35)(H,32,36).

What are the key properties of N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide?

N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide has a molecular weight of 531.61 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxo-5-piperidin-1-ylhexyl]benzamide is sourced from PubChem (CID 4509500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).