4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

C30H36N4O3 — CID 167466092

About 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one

4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (PubChem CID 167466092) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
• PubChem CID: 167466092
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
• SMILES: COc1cccc(CN(Cc2cccc(N3CCOCC3)c2)c2ccc(CN3CCNC(=O)C3)cc2)c1
• InChI: InChI=1S/C30H36N4O3/c1-36-29-7-3-5-26(19-29)22-34(21-25-4-2-6-28(18-25)33-14-16-37-17-15-33)27-10-8-24(9-11-27)20-32-13-12-31-30(35)23-32/h2-11,18-19H,12-17,20-23H2,1H3,(H,31,35)
• InChIKey: WGIKHHBKYPGNAV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?

The IUPAC name of 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one (CID 167466092) is 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is COc1cccc(CN(Cc2cccc(N3CCOCC3)c2)c2ccc(CN3CCNC(=O)C3)cc2)c1.

What is the InChIKey of 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?

The InChIKey is WGIKHHBKYPGNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-36-29-7-3-5-26(19-29)22-34(21-25-4-2-6-28(18-25)33-14-16-37-17-15-33)27-10-8-24(9-11-27)20-32-13-12-31-30(35)23-32/h2-11,18-19H,12-17,20-23H2,1H3,(H,31,35).

What are the key properties of 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one?

4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one has a molecular weight of 500.64 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3-methoxyphenyl)methyl-[(3-morpholin-4-ylphenyl)methyl]amino]phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 167466092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).