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

C30H36N4O5 — CID 42756008

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

N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 42756008) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 42756008
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COCCNC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C30H36N4O5/c1-37-19-14-31-30(36)25-21-23(32-29(35)20-22-8-11-24(38-2)12-9-22)10-13-26(25)33-15-17-34(18-16-33)27-6-4-5-7-28(27)39-3/h4-13,21H,14-20H2,1-3H3,(H,31,36)(H,32,35)
• InChIKey: PDVWANVLBCLKJY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 42756008) is N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COCCNC(=O)c1cc(NC(=O)Cc2ccc(OC)cc2)ccc1N1CCN(c2ccccc2OC)CC1.

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

The InChIKey is PDVWANVLBCLKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-37-19-14-31-30(36)25-21-23(32-29(35)20-22-8-11-24(38-2)12-9-22)10-13-26(25)33-15-17-34(18-16-33)27-6-4-5-7-28(27)39-3/h4-13,21H,14-20H2,1-3H3,(H,31,36)(H,32,35).

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

N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 532.64 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 42756008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).