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

C26H28IN3O2 — CID 155664128

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
InChIInChI=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)
InChIKeyWVCVMKBNQDIONB-UHFFFAOYSA-N
MW541.43 g/mol
LogP5.32
Rot. Bonds9

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 NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
PubChem CID155664128
Molecular FormulaC26H28IN3O2
Molecular Weight541.43 g/mol
Exact Mass541.12
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-iodobenzoyl)amino]benzamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(I)cc2)c1
InChIInChI=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)
InChIKeyWVCVMKBNQDIONB-UHFFFAOYSA-N
XLogP5.32
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.43
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).