N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide

C28H33N5O5 — CID 18869301

About N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide

N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide (PubChem CID 18869301) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide.

Molecular Properties

• Compound Name: N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide
• PubChem CID: 18869301
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide
• SMILES: CCN(CC)[C@H](CCCCNC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C28H33N5O5/c1-3-32(4-2)25(12-8-9-19-29-27(34)22-10-6-5-7-11-22)28(35)31-30-20-24-17-18-26(38-24)21-13-15-23(16-14-21)33(36)37/h5-7,10-11,13-18,20,25H,3-4,8-9,12,19H2,1-2H3,(H,29,34)(H,31,35)/b30-20+/t25-/m1/s1
• InChIKey: SPHHCVZVJSVNIC-WVDSIQFCSA-N
• XLogP: 4.62
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.62
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-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide?

The IUPAC name of N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide (CID 18869301) is N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide.

What is the SMILES notation for N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide?

The canonical SMILES for N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide is CCN(CC)[C@H](CCCCNC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide?

The InChIKey is SPHHCVZVJSVNIC-WVDSIQFCSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-3-32(4-2)25(12-8-9-19-29-27(34)22-10-6-5-7-11-22)28(35)31-30-20-24-17-18-26(38-24)21-13-15-23(16-14-21)33(36)37/h5-7,10-11,13-18,20,25H,3-4,8-9,12,19H2,1-2H3,(H,29,34)(H,31,35)/b30-20+/t25-/m1/s1.

What are the key properties of N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide?

N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide has a molecular weight of 519.60 g/mol, XLogP of 4.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-(diethylamino)-6-[(2E)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-6-oxohexyl]benzamide is sourced from PubChem (CID 18869301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).