5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C31H41N3O5 — CID 136624722

About 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 136624722) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 136624722
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CCCCOc1cc(O)c(CC(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C31H41N3O5/c1-5-7-14-38-27-19-26(35)24(17-21(3)4)18-25(27)30-28(29(33-39-30)31(36)32-6-2)23-10-8-22(9-11-23)20-34-12-15-37-16-13-34/h8-11,18-19,21,35H,5-7,12-17,20H2,1-4H3,(H,32,36)
• InChIKey: HZNBDVRSQHVCPB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 97.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 136624722) is 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCCCOc1cc(O)c(CC(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc(CN2CCOCC2)cc1.

What is the InChIKey of 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is HZNBDVRSQHVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-5-7-14-38-27-19-26(35)24(17-21(3)4)18-25(27)30-28(29(33-39-30)31(36)32-6-2)23-10-8-22(9-11-23)20-34-12-15-37-16-13-34/h8-11,18-19,21,35H,5-7,12-17,20H2,1-4H3,(H,32,36).

What are the key properties of 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?

5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 136624722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).