2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

C32H36N4O4 — CID 42756148

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (PubChem CID 42756148) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
• PubChem CID: 42756148
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2C(=O)NCC2CCCO2)CC1
• InChI: InChI=1S/C32H36N4O4/c1-39-30-12-6-5-11-29(30)36-19-17-35(18-20-36)28-15-14-25(34-31(37)16-13-24-8-3-2-4-9-24)22-27(28)32(38)33-23-26-10-7-21-40-26/h2-6,8-9,11-16,22,26H,7,10,17-21,23H2,1H3,(H,33,38)(H,34,37)/b16-13+
• InChIKey: GTYAJHCDQKVGNK-DTQAZKPQSA-N
• XLogP: 4.58
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.58
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?

The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide (CID 42756148) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide.

What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?

The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is COc1ccccc1N1CCN(c2ccc(NC(=O)/C=C/c3ccccc3)cc2C(=O)NCC2CCCO2)CC1.

What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?

The InChIKey is GTYAJHCDQKVGNK-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-39-30-12-6-5-11-29(30)36-19-17-35(18-20-36)28-15-14-25(34-31(37)16-13-24-8-3-2-4-9-24)22-27(28)32(38)33-23-26-10-7-21-40-26/h2-6,8-9,11-16,22,26H,7,10,17-21,23H2,1H3,(H,33,38)(H,34,37)/b16-13+.

What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide?

2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide has a molecular weight of 540.66 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 42756148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).