N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C23H21IN4O3 — CID 43907074

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 43907074) has the molecular formula C23H21IN4O3 and a molecular weight of 528.35 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 43907074
• Molecular Formula: C23H21IN4O3
• Molecular Weight: 528.35 g/mol
• Exact Mass: 528.07
• IUPAC Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(I)o2)cc1
• InChI: InChI=1S/C23H21IN4O3/c1-28(2)18-10-8-16(9-11-18)14-20(26-22(29)17-6-4-3-5-7-17)23(30)27-25-15-19-12-13-21(24)31-19/h3-15H,1-2H3,(H,26,29)(H,27,30)/b20-14-,25-15+
• InChIKey: LMMGPFGXXZHWFI-KLINPMNRSA-N
• XLogP: 3.87
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.35
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 43907074) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(I)o2)cc1.

What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LMMGPFGXXZHWFI-KLINPMNRSA-N. The full InChI is InChI=1S/C23H21IN4O3/c1-28(2)18-10-8-16(9-11-18)14-20(26-22(29)17-6-4-3-5-7-17)23(30)27-25-15-19-12-13-21(24)31-19/h3-15H,1-2H3,(H,26,29)(H,27,30)/b20-14-,25-15+.

What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 528.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 43907074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).