N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide

C32H49N3O2 — CID 42657751

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide (PubChem CID 42657751) has the molecular formula C32H49N3O2 and a molecular weight of 507.76 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide
• PubChem CID: 42657751
• Molecular Formula: C32H49N3O2
• Molecular Weight: 507.76 g/mol
• Exact Mass: 507.38
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide
• SMILES: CCCCCc1ccc(C(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)C(C)C)CC2)cc1
• InChI: InChI=1S/C32H49N3O2/c1-6-7-8-9-25-10-12-26(13-11-25)31(37)34-19-16-33(17-20-34)18-21-35(30(36)24(2)3)23-27-14-15-28-22-29(27)32(28,4)5/h10-14,24,28-29H,6-9,15-23H2,1-5H3
• InChIKey: AQPVALDBAOGFKQ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide (CID 42657751) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide is CCCCCc1ccc(C(=O)N2CCN(CCN(CC3=CCC4CC3C4(C)C)C(=O)C(C)C)CC2)cc1.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide?

The InChIKey is AQPVALDBAOGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O2/c1-6-7-8-9-25-10-12-26(13-11-25)31(37)34-19-16-33(17-20-34)18-21-35(30(36)24(2)3)23-27-14-15-28-22-29(27)32(28,4)5/h10-14,24,28-29H,6-9,15-23H2,1-5H3.

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide has a molecular weight of 507.76 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 42657751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).