N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide

C28H30N2O2 — CID 71957751

About N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide

N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 71957751) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
• PubChem CID: 71957751
• Molecular Formula: C28H30N2O2
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.23
• IUPAC Name: N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
• SMILES: CCCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)C=Cc2ccccc2)cc1
• InChI: InChI=1S/C28H30N2O2/c1-3-18-29-27(31)20-24-12-15-26(16-13-24)30(21-25-11-7-8-22(2)19-25)28(32)17-14-23-9-5-4-6-10-23/h4-17,19H,3,18,20-21H2,1-2H3,(H,29,31)
• InChIKey: MOLKWNHCFOBZCK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide?

The IUPAC name of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide (CID 71957751) is N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide is CCCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)C=Cc2ccccc2)cc1.

What is the InChIKey of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide?

The InChIKey is MOLKWNHCFOBZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-3-18-29-27(31)20-24-12-15-26(16-13-24)30(21-25-11-7-8-22(2)19-25)28(32)17-14-23-9-5-4-6-10-23/h4-17,19H,3,18,20-21H2,1-2H3,(H,29,31).

What are the key properties of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide?

N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 426.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71957751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).