4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide

C25H31N3O2 — CID 53257292

About 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide

4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide (PubChem CID 53257292) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide
• PubChem CID: 53257292
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide
• SMILES: C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(C)C)cc1)c1cccc(OC)c1
• InChI: InChI=1S/C25H31N3O2/c1-5-13-27-16-21-15-22(17-27)28(21)24(20-7-6-8-23(14-20)30-4)18-9-11-19(12-10-18)25(29)26(2)3/h5-12,14,21-22,24H,1,13,15-17H2,2-4H3
• InChIKey: LLUMCRDEZIDRQP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide (CID 53257292) is 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide is C=CCN1CC2CC(C1)N2C(c1ccc(C(=O)N(C)C)cc1)c1cccc(OC)c1.

What is the InChIKey of 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide?

The InChIKey is LLUMCRDEZIDRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-13-27-16-21-15-22(17-27)28(21)24(20-7-6-8-23(14-20)30-4)18-9-11-19(12-10-18)25(29)26(2)3/h5-12,14,21-22,24H,1,13,15-17H2,2-4H3.

What are the key properties of 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide?

4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-methoxyphenyl)-(3-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 53257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).