N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

C40H52N4O4 — CID 11527527

About N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (PubChem CID 11527527) has the molecular formula C40H52N4O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
• PubChem CID: 11527527
• Molecular Formula: C40H52N4O4
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.40
• IUPAC Name: N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(Cc4ccc(OC)c(OC)c4)n3)cc2)C2CCN(CCC(C)C)CC2)cc1
• InChI: InChI=1S/C40H52N4O4/c1-6-7-8-9-30-10-17-34(18-11-30)40(45)44(35-21-24-43(25-22-35)23-20-29(2)3)28-31-12-15-33(16-13-31)39-41-38(48-42-39)27-32-14-19-36(46-4)37(26-32)47-5/h10-19,26,29,35H,6-9,20-25,27-28H2,1-5H3
• InChIKey: LWXLZIUDTXKJBB-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
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 N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?

The IUPAC name of N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (CID 11527527) is N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.

What is the SMILES notation for N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?

The canonical SMILES for N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3noc(Cc4ccc(OC)c(OC)c4)n3)cc2)C2CCN(CCC(C)C)CC2)cc1.

What is the InChIKey of N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?

The InChIKey is LWXLZIUDTXKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O4/c1-6-7-8-9-30-10-17-34(18-11-30)40(45)44(35-21-24-43(25-22-35)23-20-29(2)3)28-31-12-15-33(16-13-31)39-41-38(48-42-39)27-32-14-19-36(46-4)37(26-32)47-5/h10-19,26,29,35H,6-9,20-25,27-28H2,1-5H3.

What are the key properties of N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?

N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide has a molecular weight of 652.88 g/mol, XLogP of 8.23, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is sourced from PubChem (CID 11527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).