N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C32H38ClN3O4 — CID 21170306

About N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 21170306) has the molecular formula C32H38ClN3O4 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• PubChem CID: 21170306
• Molecular Formula: C32H38ClN3O4
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.26
• IUPAC Name: N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3Cl)CC2)cc1
• InChI: InChI=1S/C32H38ClN3O4/c1-5-18-39-26-10-7-24(8-11-26)32(38)36-16-14-35(15-17-36)29-13-9-25(20-28(29)33)34-31(37)21-40-30-19-23(4)6-12-27(30)22(2)3/h6-13,19-20,22H,5,14-18,21H2,1-4H3,(H,34,37)
• InChIKey: VZGCRWBGIOTMNW-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	6.54
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-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 21170306) is N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)ccc4C(C)C)cc3Cl)CC2)cc1.

What is the InChIKey of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

The InChIKey is VZGCRWBGIOTMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4/c1-5-18-39-26-10-7-24(8-11-26)32(38)36-16-14-35(15-17-36)29-13-9-25(20-28(29)33)34-31(37)21-40-30-19-23(4)6-12-27(30)22(2)3/h6-13,19-20,22H,5,14-18,21H2,1-4H3,(H,34,37).

What are the key properties of N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?

N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 564.13 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 21170306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).