3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

C22H25N3O — CID 54472252

About 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide

3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (PubChem CID 54472252) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
• PubChem CID: 54472252
• Molecular Formula: C22H25N3O
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.20
• IUPAC Name: 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
• SMILES: Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(N)=O)n2)cc1
• InChI: InChI=1S/C22H25N3O/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26/h4-13H,2-3,14-16H2,1H3,(H2,23,26)
• InChIKey: XJDSHGFTYGOENU-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?

The IUPAC name of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide (CID 54472252) is 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?

The canonical SMILES for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(N)=O)n2)cc1.

What is the InChIKey of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?

The InChIKey is XJDSHGFTYGOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-17-7-9-18(10-8-17)20(13-16-25-14-2-3-15-25)21-6-4-5-19(24-21)11-12-22(23)26/h4-13H,2-3,14-16H2,1H3,(H2,23,26).

What are the key properties of 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide?

3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 54472252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).