N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide

C21H16IN3O4 — CID 66556358

IUPACN-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
SMILESO=C(Nc1ccc(I)cc1C(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16IN3O4/c22-16-8-11-19(24-20(26)15-6-9-17(10-7-15)25(28)29)18(12-16)21(27)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,27)(H,24,26)
InChIKeySIZIOWVDHXGSPU-UHFFFAOYSA-N
MW501.28 g/mol
LogP4.38
Rot. Bonds6

About N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide

N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 66556358) has the molecular formula C21H16IN3O4 and a molecular weight of 501.28 g/mol. Its IUPAC name is N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
PubChem CID66556358
Molecular FormulaC21H16IN3O4
Molecular Weight501.28 g/mol
Exact Mass501.02
IUPAC NameN-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
SMILESO=C(Nc1ccc(I)cc1C(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16IN3O4/c22-16-8-11-19(24-20(26)15-6-9-17(10-7-15)25(28)29)18(12-16)21(27)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,27)(H,24,26)
InChIKeySIZIOWVDHXGSPU-UHFFFAOYSA-N
XLogP4.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
N-benzyl-2-[[2-(4-nitrophenyl)acetyl]amino]benzamide
CID 3656947
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide (CID 66556358) is N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide is O=C(Nc1ccc(I)cc1C(=O)NCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is SIZIOWVDHXGSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O4/c22-16-8-11-19(24-20(26)15-6-9-17(10-7-15)25(28)29)18(12-16)21(27)23-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,27)(H,24,26).
What are the key properties of N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide?
N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 501.28 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 66556358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).