4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide

C29H31BrN4O2 — CID 75230820

About 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 75230820) has the molecular formula C29H31BrN4O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
• PubChem CID: 75230820
• Molecular Formula: C29H31BrN4O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.16
• IUPAC Name: 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide
• SMILES: CC(C)N1CC(C(=O)Nc2ccc(Br)cc2)C(c2ccc(C=CC(=O)Nc3ccccc3N)cc2)C1
• InChI: InChI=1S/C29H31BrN4O2/c1-19(2)34-17-24(25(18-34)29(36)32-23-14-12-22(30)13-15-23)21-10-7-20(8-11-21)9-16-28(35)33-27-6-4-3-5-26(27)31/h3-16,19,24-25H,17-18,31H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: JSADBGRLNQLDAH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide?

The IUPAC name of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide (CID 75230820) is 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide.

What is the SMILES notation for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide?

The canonical SMILES for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Br)cc2)C(c2ccc(C=CC(=O)Nc3ccccc3N)cc2)C1.

What is the InChIKey of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide?

The InChIKey is JSADBGRLNQLDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O2/c1-19(2)34-17-24(25(18-34)29(36)32-23-14-12-22(30)13-15-23)21-10-7-20(8-11-21)9-16-28(35)33-27-6-4-3-5-26(27)31/h3-16,19,24-25H,17-18,31H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide?

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-bromophenyl)-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 75230820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).