N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide

C29H28N4O5 — CID 20766919

About N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide

N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide (PubChem CID 20766919) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide
• PubChem CID: 20766919
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide
• SMILES: COc1cc(NOC#CONC(C)(C)Cc2ccc(NC(=O)c3ccccc3)cc2)ccc1-c1cnco1
• InChI: InChI=1S/C29H28N4O5/c1-29(2,18-21-9-11-23(12-10-21)31-28(34)22-7-5-4-6-8-22)33-38-16-15-37-32-24-13-14-25(26(17-24)35-3)27-19-30-20-36-27/h4-14,17,19-20,32-33H,18H2,1-3H3,(H,31,34)
• InChIKey: DIKGXCQCWWDSPQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide?

The IUPAC name of N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide (CID 20766919) is N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide.

What is the SMILES notation for N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide?

The canonical SMILES for N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide is COc1cc(NOC#CONC(C)(C)Cc2ccc(NC(=O)c3ccccc3)cc2)ccc1-c1cnco1.

What is the InChIKey of N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide?

The InChIKey is DIKGXCQCWWDSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-29(2,18-21-9-11-23(12-10-21)31-28(34)22-7-5-4-6-8-22)33-38-16-15-37-32-24-13-14-25(26(17-24)35-3)27-19-30-20-36-27/h4-14,17,19-20,32-33H,18H2,1-3H3,(H,31,34).

What are the key properties of N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide?

N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]oxyethynoxyamino]-2-methylpropyl]phenyl]benzamide is sourced from PubChem (CID 20766919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).