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

C28H33BrN4O3 — CID 6134083

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

N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide (PubChem CID 6134083) has the molecular formula C28H33BrN4O3 and a molecular weight of 553.50 g/mol. Its IUPAC name is N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide.

Molecular Properties

• Compound Name: N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide
• PubChem CID: 6134083
• Molecular Formula: C28H33BrN4O3
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.17
• IUPAC Name: N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide
• SMILES: CCN(CC)C(CCCCNC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C28H33BrN4O3/c1-3-33(4-2)25(12-8-9-19-30-27(34)22-10-6-5-7-11-22)28(35)32-31-20-24-17-18-26(36-24)21-13-15-23(29)16-14-21/h5-7,10-11,13-18,20,25H,3-4,8-9,12,19H2,1-2H3,(H,30,34)(H,32,35)/b31-20+
• InChIKey: AOFFNIHASDOYGO-AJBULDERSA-N
• XLogP: 5.47
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide?

The IUPAC name of N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide (CID 6134083) is N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide.

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

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

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

The InChIKey is AOFFNIHASDOYGO-AJBULDERSA-N. The full InChI is InChI=1S/C28H33BrN4O3/c1-3-33(4-2)25(12-8-9-19-30-27(34)22-10-6-5-7-11-22)28(35)32-31-20-24-17-18-26(36-24)21-13-15-23(29)16-14-21/h5-7,10-11,13-18,20,25H,3-4,8-9,12,19H2,1-2H3,(H,30,34)(H,32,35)/b31-20+.

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

N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide has a molecular weight of 553.50 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-5-(diethylamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 6134083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).