N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide

C16H16IN3O4 — CID 27826592

IUPACN-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16IN3O4/c1-24-8-7-18-14-6-5-11(9-15(14)20(22)23)16(21)19-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3,(H,19,21)
InChIKeyIXWGKCFDVHKOMU-UHFFFAOYSA-N
MW441.23 g/mol
LogP3.51
Rot. Bonds7

About N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide

N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 27826592) has the molecular formula C16H16IN3O4 and a molecular weight of 441.23 g/mol. Its IUPAC name is N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID27826592
Molecular FormulaC16H16IN3O4
Molecular Weight441.23 g/mol
Exact Mass441.02
IUPAC NameN-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16IN3O4/c1-24-8-7-18-14-6-5-11(9-15(14)20(22)23)16(21)19-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3,(H,19,21)
InChIKeyIXWGKCFDVHKOMU-UHFFFAOYSA-N
XLogP3.51
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-hydrazinyl-N-(3-iodophenyl)-3-nitrobenzamide
CID 62242193
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 27826592) is N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide is COCCNc1ccc(C(=O)Nc2cccc(I)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is IXWGKCFDVHKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3O4/c1-24-8-7-18-14-6-5-11(9-15(14)20(22)23)16(21)19-13-4-2-3-12(17)10-13/h2-6,9-10,18H,7-8H2,1H3,(H,19,21).
What are the key properties of N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 441.23 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 27826592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).