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

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

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide (PubChem CID 42724017) has the molecular formula C31H38BrN3O2 and a molecular weight of 564.57 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]-2-phenylacetamide.

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]-2-phenylacetamide
PubChem CID	42724017
Molecular Formula	C31H38BrN3O2
Molecular Weight	564.57 g/mol
Exact Mass	563.21
IUPAC Name	N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
SMILES	CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4cccc(Br)c4)CC3)C(=O)Cc3ccccc3)C1C2
InChI	InChI=1S/C31H38BrN3O2/c1-31(2)26-12-11-25(28(31)21-26)22-35(29(36)19-23-7-4-3-5-8-23)18-15-33-13-16-34(17-14-33)30(37)24-9-6-10-27(32)20-24/h3-11,20,26,28H,12-19,21-22H2,1-2H3
InChIKey	QAIVEPQGJQJPDU-UHFFFAOYSA-N
XLogP	5.27
TPSA	43.86 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

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]-2-phenylacetamide?

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]-2-phenylacetamide (CID 42724017) is N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide.

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]-2-phenylacetamide?

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]-2-phenylacetamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)c4cccc(Br)c4)CC3)C(=O)Cc3ccccc3)C1C2.

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]-2-phenylacetamide?

The InChIKey is QAIVEPQGJQJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O2/c1-31(2)26-12-11-25(28(31)21-26)22-35(29(36)19-23-7-4-3-5-8-23)18-15-33-13-16-34(17-14-33)30(37)24-9-6-10-27(32)20-24/h3-11,20,26,28H,12-19,21-22H2,1-2H3.

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]-2-phenylacetamide?

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide has a molecular weight of 564.57 g/mol, XLogP of 5.27, 8 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]-2-phenylacetamide is sourced from PubChem (CID 42724017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).