N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide

C27H36N4O2 — CID 58884787

About N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 58884787) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 58884787
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CN(C)CCCNC(=O)c1ccc(-c2nnc(CCCCCCCc3ccccc3)o2)cc1
• InChI: InChI=1S/C27H36N4O2/c1-31(2)21-11-20-28-26(32)23-16-18-24(19-17-23)27-30-29-25(33-27)15-10-5-3-4-7-12-22-13-8-6-9-14-22/h6,8-9,13-14,16-19H,3-5,7,10-12,15,20-21H2,1-2H3,(H,28,32)
• InChIKey: BKSDLCZCKWULBM-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 58884787) is N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2nnc(CCCCCCCc3ccccc3)o2)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is BKSDLCZCKWULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-31(2)21-11-20-28-26(32)23-16-18-24(19-17-23)27-30-29-25(33-27)15-10-5-3-4-7-12-22-13-8-6-9-14-22/h6,8-9,13-14,16-19H,3-5,7,10-12,15,20-21H2,1-2H3,(H,28,32).

What are the key properties of N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide?

N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 448.61 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 58884787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).