N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide

C32H36BrN5O2 — CID 66911419

About N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide (PubChem CID 66911419) has the molecular formula C32H36BrN5O2 and a molecular weight of 602.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
• PubChem CID: 66911419
• Molecular Formula: C32H36BrN5O2
• Molecular Weight: 602.58 g/mol
• Exact Mass: 601.21
• IUPAC Name: N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)Nc2ccc(Br)cc2)N2CCC(N3CCCCC3)C2)cc1
• InChI: InChI=1S/C32H36BrN5O2/c33-25-13-15-26(16-14-25)35-32(40)31(38-21-18-27(22-38)37-19-4-1-5-20-37)24-11-8-23(9-12-24)10-17-30(39)36-29-7-3-2-6-28(29)34/h2-3,6-17,27,31H,1,4-5,18-22,34H2,(H,35,40)(H,36,39)
• InChIKey: TUWQCMNZTQYFJB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	5.92
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 N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide (CID 66911419) is N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)Nc2ccc(Br)cc2)N2CCC(N3CCCCC3)C2)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

The InChIKey is TUWQCMNZTQYFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN5O2/c33-25-13-15-26(16-14-25)35-32(40)31(38-21-18-27(22-38)37-19-4-1-5-20-37)24-11-8-23(9-12-24)10-17-30(39)36-29-7-3-2-6-28(29)34/h2-3,6-17,27,31H,1,4-5,18-22,34H2,(H,35,40)(H,36,39).

What are the key properties of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide has a molecular weight of 602.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 66911419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).