2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide

C34H56N4O — CID 171445100

About 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide

2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide (PubChem CID 171445100) has the molecular formula C34H56N4O and a molecular weight of 536.85 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide
• PubChem CID: 171445100
• Molecular Formula: C34H56N4O
• Molecular Weight: 536.85 g/mol
• Exact Mass: 536.45
• IUPAC Name: 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide
• SMILES: Nc1ccc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1
• InChI: InChI=1S/C34H56N4O/c35-31-11-13-32(14-12-31)38-19-17-37(18-20-38)16-10-8-6-4-2-1-3-5-7-9-15-36-33(39)27-34-24-28-21-29(25-34)23-30(22-28)26-34/h11-14,28-30H,1-10,15-27,35H2,(H,36,39)
• InChIKey: DJZOKSFFIVRGBO-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 61.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.85
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide (CID 171445100) is 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide is Nc1ccc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)cc1.

What is the InChIKey of 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide?

The InChIKey is DJZOKSFFIVRGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O/c35-31-11-13-32(14-12-31)38-19-17-37(18-20-38)16-10-8-6-4-2-1-3-5-7-9-15-36-33(39)27-34-24-28-21-29(25-34)23-30(22-28)26-34/h11-14,28-30H,1-10,15-27,35H2,(H,36,39).

What are the key properties of 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide?

2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide has a molecular weight of 536.85 g/mol, XLogP of 7.01, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[12-[4-(4-aminophenyl)piperazin-1-yl]dodecyl]acetamide is sourced from PubChem (CID 171445100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).