N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide

C₂₆H₂₈IN₃O₂ — CID 155664128

About N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide (PubChem CID 155664128) has the molecular formula C₂₆H₂₈IN₃O₂ and a molecular weight of 541.43 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
• PubChem CID: 155664128
• Molecular Formula: C₂₆H₂₈IN₃O₂
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
• SMILES: CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
• InChI: InChI=1S/C26H28IN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: WVCVMKBNQDIONB-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide?

The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide (CID 155664128) is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide.

What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide?

The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide is CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1.

What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide?

The InChIKey is WVCVMKBNQDIONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28IN3O2/c1-3-30(4-2)18-22-9-6-5-8-21(22)17-28-25(31)20-10-7-11-24(16-20)29-26(32)19-12-14-23(27)15-13-19/h5-16H,3-4,17-18H2,1-2H3,(H,28,31)(H,29,32).

What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide?

N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide has a molecular weight of 541.43 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide is sourced from PubChem (CID 155664128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155664128 — identifiers, structure, computed properties (public domain)

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