ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate

C30H32N4O4 — CID 146250382

About ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate

ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate (PubChem CID 146250382) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
• PubChem CID: 146250382
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1ccc(C(Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(C)C)cc1
• InChI: InChI=1S/C30H32N4O4/c1-4-37-26(35)18-19-31-28(36)22-12-10-21(11-13-22)27(20(2)3)32-25-16-14-24(15-17-25)30-34-33-29(38-30)23-8-6-5-7-9-23/h5-17,20,27,32H,4,18-19H2,1-3H3,(H,31,36)
• InChIKey: GCDFBEXCWNDVHO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate?

The IUPAC name of ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate (CID 146250382) is ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(C(Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)C(C)C)cc1.

What is the InChIKey of ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate?

The InChIKey is GCDFBEXCWNDVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-4-37-26(35)18-19-31-28(36)22-12-10-21(11-13-22)27(20(2)3)32-25-16-14-24(15-17-25)30-34-33-29(38-30)23-8-6-5-7-9-23/h5-17,20,27,32H,4,18-19H2,1-3H3,(H,31,36).

What are the key properties of ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate?

ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate has a molecular weight of 512.61 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[2-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)anilino]propyl]benzoyl]amino]propanoate is sourced from PubChem (CID 146250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).