5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

C31H46N4O3 — CID 4546349

About 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide

5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 4546349) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 4546349
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide
• SMILES: CCCCCCCCCC(=O)Nc1ccc(N2CCN(c3ccccc3OC)CC2)c(C(=O)NC(C)C)c1
• InChI: InChI=1S/C31H46N4O3/c1-5-6-7-8-9-10-11-16-30(36)33-25-17-18-27(26(23-25)31(37)32-24(2)3)34-19-21-35(22-20-34)28-14-12-13-15-29(28)38-4/h12-15,17-18,23-24H,5-11,16,19-22H2,1-4H3,(H,32,37)(H,33,36)
• InChIKey: MYHOHSZNESLRDY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide (CID 4546349) is 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide.

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

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

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

The InChIKey is MYHOHSZNESLRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O3/c1-5-6-7-8-9-10-11-16-30(36)33-25-17-18-27(26(23-25)31(37)32-24(2)3)34-19-21-35(22-20-34)28-14-12-13-15-29(28)38-4/h12-15,17-18,23-24H,5-11,16,19-22H2,1-4H3,(H,32,37)(H,33,36).

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

5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 522.73 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(decanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4546349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).