N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide

C17H18N2O4 — CID 84549591

IUPACN-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1ccccc1NC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-13-7-2-3-8-14(13)18-17(20)11-6-12-23-16-10-5-4-9-15(16)19(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,18,20)
InChIKeyGEJXXHZYRVGVRM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.70
Rot. Bonds7

About N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide

N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84549591) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84549591
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1ccccc1NC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-13-7-2-3-8-14(13)18-17(20)11-6-12-23-16-10-5-4-9-15(16)19(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,18,20)
InChIKeyGEJXXHZYRVGVRM-UHFFFAOYSA-N
XLogP3.70
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
N-(4-methyl-2-nitrophenyl)-4-(2-methylphenoxy)butanamide
CID 19173344
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549843
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide (CID 84549591) is N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide is Cc1ccccc1NC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is GEJXXHZYRVGVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-13-7-2-3-8-14(13)18-17(20)11-6-12-23-16-10-5-4-9-15(16)19(21)22/h2-5,7-10H,6,11-12H2,1H3,(H,18,20).
What are the key properties of N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide?
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 314.34 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84549591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).