4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

C28H29ClN4O3 — CID 75231279

About 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 75231279) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• PubChem CID: 75231279
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
• SMILES: COc1cc(NC(=O)C2CN(C)CC2c2ccc(C=CC(=O)Nc3ccccc3N)cc2)ccc1Cl
• InChI: InChI=1S/C28H29ClN4O3/c1-33-16-21(22(17-33)28(35)31-20-12-13-23(29)26(15-20)36-2)19-10-7-18(8-11-19)9-14-27(34)32-25-6-4-3-5-24(25)30/h3-15,21-22H,16-17,30H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: PJRGSFNRQKMGDW-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?

The IUPAC name of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide (CID 75231279) is 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide is COc1cc(NC(=O)C2CN(C)CC2c2ccc(C=CC(=O)Nc3ccccc3N)cc2)ccc1Cl.

What is the InChIKey of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?

The InChIKey is PJRGSFNRQKMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-33-16-21(22(17-33)28(35)31-20-12-13-23(29)26(15-20)36-2)19-10-7-18(8-11-19)9-14-27(34)32-25-6-4-3-5-24(25)30/h3-15,21-22H,16-17,30H2,1-2H3,(H,31,35)(H,32,34).

What are the key properties of 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide?

4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 75231279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).