N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide

C28H33N3O2 — CID 3947047

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide (PubChem CID 3947047) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide
• PubChem CID: 3947047
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-4-23(2)31(27(32)18-17-24-12-7-5-8-13-24)22-28(33)30(20-25-14-9-6-10-15-25)21-26-16-11-19-29(26)3/h5-19,23H,4,20-22H2,1-3H3
• InChIKey: IVMCKQHOZJUXER-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
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 N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide (CID 3947047) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide?

The InChIKey is IVMCKQHOZJUXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-23(2)31(27(32)18-17-24-12-7-5-8-13-24)22-28(33)30(20-25-14-9-6-10-15-25)21-26-16-11-19-29(26)3/h5-19,23H,4,20-22H2,1-3H3.

What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide?

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide has a molecular weight of 443.59 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yl-3-phenylprop-2-enamide is sourced from PubChem (CID 3947047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).