2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide

C19H21BrN2O4 — CID 3280750

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C(C)C)cc1Br
InChIInChI=1S/C19H21BrN2O4/c1-11(2)15-9-16(20)13(4)7-18(15)26-10-19(23)21-17-8-14(22(24)25)6-5-12(17)3/h5-9,11H,10H2,1-4H3,(H,21,23)
InChIKeyCGZGJITWSPFSPU-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.12
Rot. Bonds6

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3280750) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID3280750
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C(C)C)cc1Br
InChIInChI=1S/C19H21BrN2O4/c1-11(2)15-9-16(20)13(4)7-18(15)26-10-19(23)21-17-8-14(22(24)25)6-5-12(17)3/h5-9,11H,10H2,1-4H3,(H,21,23)
InChIKeyCGZGJITWSPFSPU-UHFFFAOYSA-N
XLogP5.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202393
(4-nitrophenyl) 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetate
CID 19205812
2-(4-chloro-2-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 720864
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 918188
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380158
2-(2-bromo-4,6-dichlorophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 17095292
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 19202385
N-(2-methyl-5-nitrophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176000
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
2-(3,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 926865
2-(2-acetylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7859185

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide (CID 3280750) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide is Cc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C(C)C)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is CGZGJITWSPFSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-11(2)15-9-16(20)13(4)7-18(15)26-10-19(23)21-17-8-14(22(24)25)6-5-12(17)3/h5-9,11H,10H2,1-4H3,(H,21,23).
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 421.29 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3280750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).