methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate

C34H33N3O5 — CID 57111554

About methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate (PubChem CID 57111554) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
• PubChem CID: 57111554
• Molecular Formula: C34H33N3O5
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.24
• IUPAC Name: methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)Nc1ccc(C)cc1C(=O)c1ccccc1
• InChI: InChI=1S/C34H33N3O5/c1-23-13-18-28(27(21-23)32(38)25-9-5-4-6-10-25)35-30(33(39)40-3)22-24-14-16-26(17-15-24)41-20-19-37(2)34-36-29-11-7-8-12-31(29)42-34/h4-18,21,30,35H,19-20,22H2,1-3H3
• InChIKey: HVOGJDYFQVKDRS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate?

The IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate (CID 57111554) is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate.

What is the SMILES notation for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate?

The canonical SMILES for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate is COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)Nc1ccc(C)cc1C(=O)c1ccccc1.

What is the InChIKey of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate?

The InChIKey is HVOGJDYFQVKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O5/c1-23-13-18-28(27(21-23)32(38)25-9-5-4-6-10-25)35-30(33(39)40-3)22-24-14-16-26(17-15-24)41-20-19-37(2)34-36-29-11-7-8-12-31(29)42-34/h4-18,21,30,35H,19-20,22H2,1-3H3.

What are the key properties of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate?

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate has a molecular weight of 563.65 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate is sourced from PubChem (CID 57111554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).