4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide

C18H19BrN2O4 — CID 19202501

IUPAC4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H19BrN2O4/c1-12-5-8-17(15(19)10-12)25-9-3-4-18(22)20-14-7-6-13(2)16(11-14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyGXTDWGOVJCYAAH-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.77
Rot. Bonds7

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

4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 19202501) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
PubChem CID19202501
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H19BrN2O4/c1-12-5-8-17(15(19)10-12)25-9-3-4-18(22)20-14-7-6-13(2)16(11-14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyGXTDWGOVJCYAAH-UHFFFAOYSA-N
XLogP4.77
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.77
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-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
4-(2-bromo-4-methylphenoxy)-N-(4-iodophenyl)butanamide
CID 19202098
2-(2-bromo-4-methylphenoxy)-N-(4-chloro-3-nitrophenyl)acetamide
CID 1185944
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
4-(2-bromo-4-methylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19202635
4-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)butanamide
CID 19201641
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
3-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 26576342

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide (CID 19202501) is 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide is Cc1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is GXTDWGOVJCYAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-12-5-8-17(15(19)10-12)25-9-3-4-18(22)20-14-7-6-13(2)16(11-14)21(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide?
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 407.26 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 19202501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).