4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide

C22H28N2O4 — CID 19237087

IUPAC4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C22H28N2O4/c1-5-22(3,4)17-8-11-19(12-9-17)28-14-6-7-21(25)23-20-13-10-18(24(26)27)15-16(20)2/h8-13,15H,5-7,14H2,1-4H3,(H,23,25)
InChIKeyKBEKDOXIRQGEKV-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.39
Rot. Bonds9

About 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide

4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide (PubChem CID 19237087) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
PubChem CID19237087
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C22H28N2O4/c1-5-22(3,4)17-8-11-19(12-9-17)28-14-6-7-21(25)23-20-13-10-18(24(26)27)15-16(20)2/h8-13,15H,5-7,14H2,1-4H3,(H,23,25)
InChIKeyKBEKDOXIRQGEKV-UHFFFAOYSA-N
XLogP5.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.39
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

4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17359381
4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
N-(2,4-dimethylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093188
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide?
The IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide (CID 19237087) is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide.
What is the SMILES notation for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide?
The canonical SMILES for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide?
The InChIKey is KBEKDOXIRQGEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-22(3,4)17-8-11-19(12-9-17)28-14-6-7-21(25)23-20-13-10-18(24(26)27)15-16(20)2/h8-13,15H,5-7,14H2,1-4H3,(H,23,25).
What are the key properties of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide?
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide has a molecular weight of 384.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide is sourced from PubChem (CID 19237087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).