(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide

C31H33BrN4O3 — CID 59238289

About (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 59238289) has the molecular formula C31H33BrN4O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 59238289
• Molecular Formula: C31H33BrN4O3
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.17
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: CC(C)C(=O)N1CCC(C(C(=O)Nc2ccc(Br)cc2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
• InChI: InChI=1S/C31H33BrN4O3/c1-20(2)31(39)36-18-17-23(19-36)29(30(38)34-25-14-12-24(32)13-15-25)22-10-7-21(8-11-22)9-16-28(37)35-27-6-4-3-5-26(27)33/h3-16,20,23,29H,17-19,33H2,1-2H3,(H,34,38)(H,35,37)/b16-9+
• InChIKey: LJAKCFRWBTUYTN-CXUHLZMHSA-N
• XLogP: 5.91
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	5.91
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 (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 59238289) is (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide is CC(C)C(=O)N1CCC(C(C(=O)Nc2ccc(Br)cc2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is LJAKCFRWBTUYTN-CXUHLZMHSA-N. The full InChI is InChI=1S/C31H33BrN4O3/c1-20(2)31(39)36-18-17-23(19-36)29(30(38)34-25-14-12-24(32)13-15-25)22-10-7-21(8-11-22)9-16-28(37)35-27-6-4-3-5-26(27)33/h3-16,20,23,29H,17-19,33H2,1-2H3,(H,34,38)(H,35,37)/b16-9+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 589.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 59238289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).