4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide

C20H23BrN2O4 — CID 19206305

IUPAC4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23BrN2O4/c1-13(2)15-7-9-19(17(21)11-15)27-10-4-5-20(24)22-16-8-6-14(3)18(12-16)23(25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyIKKSYPHNIATMST-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.59
Rot. Bonds8

About 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide

4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 19206305) has the molecular formula C20H23BrN2O4 and a molecular weight of 435.32 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
PubChem CID19206305
Molecular FormulaC20H23BrN2O4
Molecular Weight435.32 g/mol
Exact Mass434.08
IUPAC Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23BrN2O4/c1-13(2)15-7-9-19(17(21)11-15)27-10-4-5-20(24)22-16-8-6-14(3)18(12-16)23(25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,24)
InChIKeyIKKSYPHNIATMST-UHFFFAOYSA-N
XLogP5.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.59
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-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
4-(2-bromo-4-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19206295
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 19206202
N-(4-bromo-2-methylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19229080

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide (CID 19206305) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide is Cc1ccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is IKKSYPHNIATMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4/c1-13(2)15-7-9-19(17(21)11-15)27-10-4-5-20(24)22-16-8-6-14(3)18(12-16)23(25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,22,24).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 435.32 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 19206305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).