4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

C30H33ClN4O5 — CID 42676145

About 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide

4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (PubChem CID 42676145) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 42676145
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H33ClN4O5/c1-39-20-19-35(30(38)22-3-7-24(31)8-4-22)21-28(36)32-25-9-11-26(12-10-25)33-15-17-34(18-16-33)29(37)23-5-13-27(40-2)14-6-23/h3-14H,15-21H2,1-2H3,(H,32,36)
• InChIKey: ZHWIQNRXQJKDDW-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide (CID 42676145) is 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is ZHWIQNRXQJKDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-39-20-19-35(30(38)22-3-7-24(31)8-4-22)21-28(36)32-25-9-11-26(12-10-25)33-15-17-34(18-16-33)29(37)23-5-13-27(40-2)14-6-23/h3-14H,15-21H2,1-2H3,(H,32,36).

What are the key properties of 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide?

4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 565.07 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42676145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).