N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide

C18H20N2O4 — CID 84550981

IUPACN-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H20N2O4/c1-13-7-5-8-15(14(13)2)19-18(21)11-6-12-24-17-10-4-3-9-16(17)20(22)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,21)
InChIKeyVHSMJROEKIGNFD-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.01
Rot. Bonds7

About N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide

N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84550981) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84550981
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C18H20N2O4/c1-13-7-5-8-15(14(13)2)19-18(21)11-6-12-24-17-10-4-3-9-16(17)20(22)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,21)
InChIKeyVHSMJROEKIGNFD-UHFFFAOYSA-N
XLogP4.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.01
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-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
N-(4-methyl-2-nitrophenyl)-4-(2-methylphenoxy)butanamide
CID 19173344
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
N-(3-chloro-2-methylphenyl)-4-(2,3-dimethylphenoxy)butanamide
CID 19190988
4-(2-methylphenoxy)-N-(2-methylphenyl)butanamide
CID 19173284
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4931207
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549843
N-(2,3-dimethylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 2690891
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide (CID 84550981) is N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide is Cc1cccc(NC(=O)CCCOc2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is VHSMJROEKIGNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13-7-5-8-15(14(13)2)19-18(21)11-6-12-24-17-10-4-3-9-16(17)20(22)23/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,21).
What are the key properties of N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide?
N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 328.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84550981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).