3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide

C23H29BrN4O4 — CID 14003390

About 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide

3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide (PubChem CID 14003390) has the molecular formula C23H29BrN4O4 and a molecular weight of 505.41 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide.

Molecular Properties

• Compound Name: 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide
• PubChem CID: 14003390
• Molecular Formula: C23H29BrN4O4
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.14
• IUPAC Name: 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide
• SMILES: Br.CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)COc2ccccc2)cc1
• InChI: InChI=1S/C23H28N4O4.BrH/c1-16-13-22(30)26-27-23(16)17-7-9-18(10-8-17)25-21(29)11-12-24-14-19(28)15-31-20-5-3-2-4-6-20;/h2-10,16,19,24,28H,11-15H2,1H3,(H,25,29)(H,26,30);1H
• InChIKey: BKRQQYFIEJWWMQ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 112.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide?

The IUPAC name of 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide (CID 14003390) is 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide.

What is the SMILES notation for 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide?

The canonical SMILES for 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide is Br.CC1CC(=O)NN=C1c1ccc(NC(=O)CCNCC(O)COc2ccccc2)cc1.

What is the InChIKey of 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide?

The InChIKey is BKRQQYFIEJWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.BrH/c1-16-13-22(30)26-27-23(16)17-7-9-18(10-8-17)25-21(29)11-12-24-14-19(28)15-31-20-5-3-2-4-6-20;/h2-10,16,19,24,28H,11-15H2,1H3,(H,25,29)(H,26,30);1H.

What are the key properties of 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide?

3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide has a molecular weight of 505.41 g/mol, XLogP of 2.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-hydroxy-3-phenoxypropyl)amino]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide;hydrobromide is sourced from PubChem (CID 14003390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).