4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide

C29H34N4O3 — CID 155666132

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide (PubChem CID 155666132) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide
• PubChem CID: 155666132
• Molecular Formula: C29H34N4O3
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.26
• IUPAC Name: 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide
• SMILES: O=C(/C=C/c1ccc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NO
• InChI: InChI=1S/C29H34N4O3/c34-27(33-36)18-15-21-13-16-22(17-14-21)29(35)31-20-8-2-1-7-19-30-28-23-9-3-5-11-25(23)32-26-12-6-4-10-24(26)28/h3,5,9,11,13-18,36H,1-2,4,6-8,10,12,19-20H2,(H,30,32)(H,31,35)(H,33,34)/b18-15+
• InChIKey: BHKVZHLSORGHLO-OBGWFSINSA-N
• XLogP: 5.03
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide?

The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide (CID 155666132) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide.

What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide?

The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide is O=C(/C=C/c1ccc(C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NO.

What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide?

The InChIKey is BHKVZHLSORGHLO-OBGWFSINSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-27(33-36)18-15-21-13-16-22(17-14-21)29(35)31-20-8-2-1-7-19-30-28-23-9-3-5-11-25(23)32-26-12-6-4-10-24(26)28/h3,5,9,11,13-18,36H,1-2,4,6-8,10,12,19-20H2,(H,30,32)(H,31,35)(H,33,34)/b18-15+.

What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide?

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide has a molecular weight of 486.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzamide is sourced from PubChem (CID 155666132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).