N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

C37H48N4O6 — CID 24965755

About N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide

N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (PubChem CID 24965755) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• PubChem CID: 24965755
• Molecular Formula: C37H48N4O6
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.36
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
• SMILES: COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)N1CCN(C(C)C)CC1
• InChI: InChI=1S/C37H48N4O6/c1-25(2)40-13-15-41(16-14-40)36(44)30-23-26(37(3,4)5)24-31(34(30)45-6)38-35(43)33(42)29-11-12-32(28-10-8-7-9-27(28)29)47-22-19-39-17-20-46-21-18-39/h7-12,23-25H,13-22H2,1-6H3,(H,38,43)
• InChIKey: QBRUDKBRTIJUDY-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide (CID 24965755) is N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1C(=O)N1CCN(C(C)C)CC1.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

The InChIKey is QBRUDKBRTIJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-25(2)40-13-15-41(16-14-40)36(44)30-23-26(37(3,4)5)24-31(34(30)45-6)38-35(43)33(42)29-11-12-32(28-10-8-7-9-27(28)29)47-22-19-39-17-20-46-21-18-39/h7-12,23-25H,13-22H2,1-6H3,(H,38,43).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide?

N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide has a molecular weight of 644.81 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide is sourced from PubChem (CID 24965755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).