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

C24H31N3O2 — CID 3398277

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

N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 3398277) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• PubChem CID: 3398277
• Molecular Formula: C24H31N3O2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.24
• IUPAC Name: N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-4-19(2)26(23(28)15-12-20-9-6-5-7-10-20)18-24(29)27(21-13-14-21)17-22-11-8-16-25(22)3/h5-12,15-16,19,21H,4,13-14,17-18H2,1-3H3
• InChIKey: SLLJKXTYSZUQEQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	3.86
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-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide?

The IUPAC name of N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 3398277) is N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is CCC(C)N(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C=Cc1ccccc1.

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

The InChIKey is SLLJKXTYSZUQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-4-19(2)26(23(28)15-12-20-9-6-5-7-10-20)18-24(29)27(21-13-14-21)17-22-11-8-16-25(22)3/h5-12,15-16,19,21H,4,13-14,17-18H2,1-3H3.

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

N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 393.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 3398277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).