N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide

C16H15N3O5 — CID 771988

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O5/c1-24-14-8-4-12(5-9-14)18-15(20)10-17-16(21)11-2-6-13(7-3-11)19(22)23/h2-9H,10H2,1H3,(H,17,21)(H,18,20)
InChIKeyUKZFUTMATOYHDJ-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.97
Rot. Bonds6

About N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide (PubChem CID 771988) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide
PubChem CID771988
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15N3O5/c1-24-14-8-4-12(5-9-14)18-15(20)10-17-16(21)11-2-6-13(7-3-11)19(22)23/h2-9H,10H2,1H3,(H,17,21)(H,18,20)
InChIKeyUKZFUTMATOYHDJ-UHFFFAOYSA-N
XLogP1.97
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide (CID 771988) is N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide is COc1ccc(NC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is UKZFUTMATOYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-14-8-4-12(5-9-14)18-15(20)10-17-16(21)11-2-6-13(7-3-11)19(22)23/h2-9H,10H2,1H3,(H,17,21)(H,18,20).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 771988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).