2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide

C12H14BrNO3 — CID 19966500

IUPAC2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide
SMILESCCOc1ccc(N(C)C(=O)C(Br)C=O)cc1
InChIInChI=1S/C12H14BrNO3/c1-3-17-10-6-4-9(5-7-10)14(2)12(16)11(13)8-15/h4-8,11H,3H2,1-2H3
InChIKeyVEPVRHXTVXMTSU-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.01
Rot. Bonds5

About 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide

2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide (PubChem CID 19966500) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide
PubChem CID19966500
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide
SMILESCCOc1ccc(N(C)C(=O)C(Br)C=O)cc1
InChIInChI=1S/C12H14BrNO3/c1-3-17-10-6-4-9(5-7-10)14(2)12(16)11(13)8-15/h4-8,11H,3H2,1-2H3
InChIKeyVEPVRHXTVXMTSU-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-ethoxyphenyl)-N-methylpropanamide
CID 11460343
(E)-4-(4-ethoxy-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177127
2-(dimethylamino)-N-(4-ethoxyphenyl)-3-hydroxy-N-methylbutanamide
CID 14665
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
N-(4-ethoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 96672511
O-methyl N-(4-ethoxyphenyl)-N-methylcarbamothioate
CID 19832441
4-(4-ethoxy-N-methylanilino)benzaldehyde
CID 12657169
N-(4-ethoxyphenyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 115165646
4-ethoxy-N,N-dimethylaniline
CID 3624890
N-(4-ethoxyphenyl)-N-methyl-3-pyrrol-1-ylbutanamide
CID 71930249
2-(4-ethoxyphenyl)propanedial
CID 3698706

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide?
The IUPAC name of 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide (CID 19966500) is 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide?
The canonical SMILES for 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide is CCOc1ccc(N(C)C(=O)C(Br)C=O)cc1.
What is the InChIKey of 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide?
The InChIKey is VEPVRHXTVXMTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-17-10-6-4-9(5-7-10)14(2)12(16)11(13)8-15/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide?
2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide has a molecular weight of 300.15 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-ethoxyphenyl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 19966500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).