N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide

C33H42N4O4 — CID 42756012

About N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide

N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide (PubChem CID 42756012) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide
• PubChem CID: 42756012
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCCOC)c2)cc1
• InChI: InChI=1S/C33H42N4O4/c1-4-5-6-9-25-12-14-26(15-13-25)32(38)35-27-16-17-29(28(24-27)33(39)34-18-23-40-2)36-19-21-37(22-20-36)30-10-7-8-11-31(30)41-3/h7-8,10-17,24H,4-6,9,18-23H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: BTSVIZZWUCACHS-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide?

The IUPAC name of N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide (CID 42756012) is N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide is CCCCCc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)NCCOC)c2)cc1.

What is the InChIKey of N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide?

The InChIKey is BTSVIZZWUCACHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-4-5-6-9-25-12-14-26(15-13-25)32(38)35-27-16-17-29(28(24-27)33(39)34-18-23-40-2)36-19-21-37(22-20-36)30-10-7-8-11-31(30)41-3/h7-8,10-17,24H,4-6,9,18-23H2,1-3H3,(H,34,39)(H,35,38).

What are the key properties of N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide?

N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide has a molecular weight of 558.72 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide is sourced from PubChem (CID 42756012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).