N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide

C31H38N4O4 — CID 3960083

About N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide

N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide (PubChem CID 3960083) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide
• PubChem CID: 3960083
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide
• SMILES: CCOCCCNC(=O)c1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C31H38N4O4/c1-4-39-21-7-16-32-31(37)26-22-25(33-30(36)24-12-10-23(2)11-13-24)14-15-27(26)34-17-19-35(20-18-34)28-8-5-6-9-29(28)38-3/h5-6,8-15,22H,4,7,16-21H2,1-3H3,(H,32,37)(H,33,36)
• InChIKey: PBGYYKPNZHZGDX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.74
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-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide?

The IUPAC name of N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide (CID 3960083) is N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide.

What is the SMILES notation for N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide?

The canonical SMILES for N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide is CCOCCCNC(=O)c1cc(NC(=O)c2ccc(C)cc2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide?

The InChIKey is PBGYYKPNZHZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-4-39-21-7-16-32-31(37)26-22-25(33-30(36)24-12-10-23(2)11-13-24)14-15-27(26)34-17-19-35(20-18-34)28-8-5-6-9-29(28)38-3/h5-6,8-15,22H,4,7,16-21H2,1-3H3,(H,32,37)(H,33,36).

What are the key properties of N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide?

N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide has a molecular weight of 530.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzamide is sourced from PubChem (CID 3960083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).