N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C26H39N3O3 — CID 45173004

About N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 45173004) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
• PubChem CID: 45173004
• Molecular Formula: C26H39N3O3
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.30
• IUPAC Name: N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
• SMILES: C=CCN1CC(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)CC1=O
• InChI: InChI=1S/C26H39N3O3/c1-5-12-28-19-23(15-25(28)30)26(31)29(16-20(2)3)17-21-10-13-27(14-11-21)18-22-8-6-7-9-24(22)32-4/h5-9,20-21,23H,1,10-19H2,2-4H3
• InChIKey: DMGOVZKQKFYDIC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.62
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 N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?

The IUPAC name of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 45173004) is N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1CC(C(=O)N(CC(C)C)CC2CCN(Cc3ccccc3OC)CC2)CC1=O.

What is the InChIKey of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?

The InChIKey is DMGOVZKQKFYDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-5-12-28-19-23(15-25(28)30)26(31)29(16-20(2)3)17-21-10-13-27(14-11-21)18-22-8-6-7-9-24(22)32-4/h5-9,20-21,23H,1,10-19H2,2-4H3.

What are the key properties of N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?

N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 441.62 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-N-(2-methylpropyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 45173004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).