N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C27H30BrN5O2 — CID 68513621

About N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 68513621) has the molecular formula C27H30BrN5O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 68513621
• Molecular Formula: C27H30BrN5O2
• Molecular Weight: 536.47 g/mol
• Exact Mass: 535.16
• IUPAC Name: N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: CN(C)CCNC(C(=O)Nc1ccc(Br)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C27H30BrN5O2/c1-33(2)18-17-30-26(27(35)31-22-14-12-21(28)13-15-22)20-10-7-19(8-11-20)9-16-25(34)32-24-6-4-3-5-23(24)29/h3-16,26,30H,17-18,29H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: SDBLDRDWQSUREL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	4.51
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 N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 68513621) is N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is CN(C)CCNC(C(=O)Nc1ccc(Br)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is SDBLDRDWQSUREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O2/c1-33(2)18-17-30-26(27(35)31-22-14-12-21(28)13-15-22)20-10-7-19(8-11-20)9-16-25(34)32-24-6-4-3-5-23(24)29/h3-16,26,30H,17-18,29H2,1-2H3,(H,31,35)(H,32,34).

What are the key properties of N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 536.47 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 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)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68513621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).