(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

C39H43N5O2 — CID 53326925

About (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 53326925) has the molecular formula C39H43N5O2 and a molecular weight of 613.81 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
• PubChem CID: 53326925
• Molecular Formula: C39H43N5O2
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.34
• IUPAC Name: (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
• SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(-c3ccc(C4CC4)cc3)cc2)cc1
• InChI: InChI=1S/C39H43N5O2/c40-35-6-2-3-7-36(35)43-37(45)23-10-28-8-11-33(12-9-28)38(41-24-27-44-25-4-1-5-26-44)39(46)42-34-21-19-32(20-22-34)31-17-15-30(16-18-31)29-13-14-29/h2-3,6-12,15-23,29,38,41H,1,4-5,13-14,24-27,40H2,(H,42,46)(H,43,45)/b23-10+
• InChIKey: XWIGQKXPVMJLRO-AUEPDCJTSA-N
• XLogP: 7.22
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
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 (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (CID 53326925) is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(-c3ccc(C4CC4)cc3)cc2)cc1.

What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

The InChIKey is XWIGQKXPVMJLRO-AUEPDCJTSA-N. The full InChI is InChI=1S/C39H43N5O2/c40-35-6-2-3-7-36(35)43-37(45)23-10-28-8-11-33(12-9-28)38(41-24-27-44-25-4-1-5-26-44)39(46)42-34-21-19-32(20-22-34)31-17-15-30(16-18-31)29-13-14-29/h2-3,6-12,15-23,29,38,41H,1,4-5,13-14,24-27,40H2,(H,42,46)(H,43,45)/b23-10+.

What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 613.81 g/mol, XLogP of 7.22, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 53326925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).