N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide

C26H36BrN3O2 — CID 3308139

About N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (PubChem CID 3308139) has the molecular formula C26H36BrN3O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
• PubChem CID: 3308139
• Molecular Formula: C26H36BrN3O2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
• SMILES: CCC(=O)N(CCN1CCN(C(=O)c2cccc(Br)c2)CC1)CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C26H36BrN3O2/c1-4-24(31)30(18-20-8-9-21-17-23(20)26(21,2)3)15-12-28-10-13-29(14-11-28)25(32)19-6-5-7-22(27)16-19/h5-8,16,21,23H,4,9-15,17-18H2,1-3H3
• InChIKey: NKWMPHJWBOPDMS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?

The IUPAC name of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (CID 3308139) is N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.

What is the SMILES notation for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?

The canonical SMILES for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is CCC(=O)N(CCN1CCN(C(=O)c2cccc(Br)c2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?

The InChIKey is NKWMPHJWBOPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN3O2/c1-4-24(31)30(18-20-8-9-21-17-23(20)26(21,2)3)15-12-28-10-13-29(14-11-28)25(32)19-6-5-7-22(27)16-19/h5-8,16,21,23H,4,9-15,17-18H2,1-3H3.

What are the key properties of N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide has a molecular weight of 502.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is sourced from PubChem (CID 3308139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).