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

C33H50N4O4 — CID 4603623

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

5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 4603623) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 4603623
• Molecular Formula: C33H50N4O4
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.38
• IUPAC Name: 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NCCCOCC)c1
• InChI: InChI=1S/C33H50N4O4/c1-4-6-7-8-9-10-11-17-32(38)35-27-18-19-29(28(26-27)33(39)34-20-14-25-41-5-2)36-21-23-37(24-22-36)30-15-12-13-16-31(30)40-3/h12-13,15-16,18-19,26H,4-11,14,17,20-25H2,1-3H3,(H,34,39)(H,35,38)
• InChIKey: KLAQNYJYKPODOE-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	6.26
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 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 4603623) is 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

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

The canonical SMILES for 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCCCCCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NCCCOCC)c1.

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

The InChIKey is KLAQNYJYKPODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O4/c1-4-6-7-8-9-10-11-17-32(38)35-27-18-19-29(28(26-27)33(39)34-20-14-25-41-5-2)36-21-23-37(24-22-36)30-15-12-13-16-31(30)40-3/h12-13,15-16,18-19,26H,4-11,14,17,20-25H2,1-3H3,(H,34,39)(H,35,38).

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

5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 566.79 g/mol, XLogP of 6.26, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(decanoylamino)-N-(3-ethoxypropyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 4603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).