4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide

C16H15N3O5 — CID 31732776

IUPAC4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
SMILESCc1c(NC(=O)COc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-10-13(3-2-4-14(10)19(22)23)18-15(20)9-24-12-7-5-11(6-8-12)16(17)21/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyKZKNITCNLHPEER-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.02
Rot. Bonds6

About 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide

4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide (PubChem CID 31732776) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
PubChem CID31732776
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
SMILESCc1c(NC(=O)COc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5/c1-10-13(3-2-4-14(10)19(22)23)18-15(20)9-24-12-7-5-11(6-8-12)16(17)21/h2-8H,9H2,1H3,(H2,17,21)(H,18,20)
InChIKeyKZKNITCNLHPEER-UHFFFAOYSA-N
XLogP2.02
TPSA124.56 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 ≤ 52.02
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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Related Compounds

N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649068
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 3962831
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9393928
4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
CID 37479645
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649117
2-[4-(4-methylphenyl)phenoxy]-N-(2-nitrophenyl)acetamide
CID 2789918
N-(3-acetamido-2-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134019200
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide (CID 31732776) is 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide is Cc1c(NC(=O)COc2ccc(C(N)=O)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide?
The InChIKey is KZKNITCNLHPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10-13(3-2-4-14(10)19(22)23)18-15(20)9-24-12-7-5-11(6-8-12)16(17)21/h2-8H,9H2,1H3,(H2,17,21)(H,18,20).
What are the key properties of 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide?
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide has a molecular weight of 329.31 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 31732776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).