N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C29H29BrN4O2 — CID 129438554

About N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129438554) has the molecular formula C29H29BrN4O2 and a molecular weight of 545.48 g/mol. Its IUPAC name is N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 129438554
• Molecular Formula: C29H29BrN4O2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=C/C(Br)=C\c2ccccc2)cc1
• InChI: InChI=1S/C29H29BrN4O2/c1-3-34(4-2)26-17-15-23(16-18-26)20-27(32-28(35)24-13-9-6-10-14-24)29(36)33-31-21-25(30)19-22-11-7-5-8-12-22/h5-21H,3-4H2,1-2H3,(H,32,35)(H,33,36)/b25-19+,27-20+,31-21?
• InChIKey: GZYJQDOVYJGLBX-OQFPSYQZSA-N
• XLogP: 5.84
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 129438554) is N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=C/C(Br)=C\c2ccccc2)cc1.

What is the InChIKey of N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GZYJQDOVYJGLBX-OQFPSYQZSA-N. The full InChI is InChI=1S/C29H29BrN4O2/c1-3-34(4-2)26-17-15-23(16-18-26)20-27(32-28(35)24-13-9-6-10-14-24)29(36)33-31-21-25(30)19-22-11-7-5-8-12-22/h5-21H,3-4H2,1-2H3,(H,32,35)(H,33,36)/b25-19+,27-20+,31-21?.

What are the key properties of N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 545.48 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129438554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).