N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C30H35N3O4 — CID 17335393

About N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 17335393) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 17335393
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)CC2)cc1
• InChI: InChI=1S/C30H35N3O4/c1-21(2)27-14-5-22(3)19-28(27)37-20-29(34)31-24-8-10-25(11-9-24)32-15-17-33(18-16-32)30(35)23-6-12-26(36-4)13-7-23/h5-14,19,21H,15-18,20H2,1-4H3,(H,31,34)
• InChIKey: XSCNYQVSDMUJAV-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 17335393) is N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is XSCNYQVSDMUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21(2)27-14-5-22(3)19-28(27)37-20-29(34)31-24-8-10-25(11-9-24)32-15-17-33(18-16-32)30(35)23-6-12-26(36-4)13-7-23/h5-14,19,21H,15-18,20H2,1-4H3,(H,31,34).

What are the key properties of N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 17335393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).