2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide

C32H36BrN2O3+ — CID 25119310

About 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide

2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide (PubChem CID 25119310) has the molecular formula C32H36BrN2O3+ and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
• PubChem CID: 25119310
• Molecular Formula: C32H36BrN2O3+
• Molecular Weight: 576.56 g/mol
• Exact Mass: 575.19
• IUPAC Name: 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide
• SMILES: CCC(CC1C2C[N+](CCc3ccc4c(c3)OCO4)(Cc3ccc(Br)cc3)CC12)(C(N)=O)c1ccccc1
• InChI: InChI=1S/C32H35BrN2O3/c1-2-32(31(34)36,24-6-4-3-5-7-24)17-26-27-19-35(20-28(26)27,18-23-8-11-25(33)12-9-23)15-14-22-10-13-29-30(16-22)38-21-37-29/h3-13,16,26-28H,2,14-15,17-21H2,1H3,(H-,34,36)/p+1
• InChIKey: NFTMMSPRYROUQJ-UHFFFAOYSA-O
• XLogP: 5.84
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?

The IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide (CID 25119310) is 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide.

What is the SMILES notation for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?

The canonical SMILES for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide is CCC(CC1C2C[N+](CCc3ccc4c(c3)OCO4)(Cc3ccc(Br)cc3)CC12)(C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?

The InChIKey is NFTMMSPRYROUQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35BrN2O3/c1-2-32(31(34)36,24-6-4-3-5-7-24)17-26-27-19-35(20-28(26)27,18-23-8-11-25(33)12-9-23)15-14-22-10-13-29-30(16-22)38-21-37-29/h3-13,16,26-28H,2,14-15,17-21H2,1H3,(H-,34,36)/p+1.

What are the key properties of 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide?

2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide has a molecular weight of 576.56 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-bromophenyl)methyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 25119310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).