2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide

C12H15BrN2O3 — CID 114014349

IUPAC2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
SMILESCOCC(=O)Nc1ccc(NC(=O)C(C)Br)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-10-5-3-9(4-6-10)14-11(16)7-18-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyLZEXLKPSMASVSU-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.99
Rot. Bonds5

About 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide

2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide (PubChem CID 114014349) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
PubChem CID114014349
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide
SMILESCOCC(=O)Nc1ccc(NC(=O)C(C)Br)cc1
InChIInChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-10-5-3-9(4-6-10)14-11(16)7-18-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyLZEXLKPSMASVSU-UHFFFAOYSA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylbutanamide
CID 42948482
2-methoxy-N-[4-[1-(methylamino)ethyl]phenyl]acetamide
CID 61279184
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 43708154
N-(4-hydrazinylphenyl)-2-methoxyacetamide
CID 141361616
(2S)-2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]pentanamide
CID 107568581
acetic acid;(2S,3S)-2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-methylpentanamide
CID 154915033
N-[4-(hydroxymethyl)phenyl]-2-methoxyacetamide
CID 64794296
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
2-bromo-N-[4-(carbamoylamino)phenyl]propanamide
CID 107903880
N-tert-butyl-2-[4-[(2-methoxyacetyl)amino]anilino]propanamide
CID 42950126
2-bromo-N-[4-(methylcarbamoylamino)phenyl]propanamide
CID 107903873
[2-[4-[(2-methoxyacetyl)amino]anilino]-2-oxoethyl] methyl hydrogen phosphate
CID 170392422

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide?
The IUPAC name of 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide (CID 114014349) is 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide is COCC(=O)Nc1ccc(NC(=O)C(C)Br)cc1.
What is the InChIKey of 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide?
The InChIKey is LZEXLKPSMASVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(13)12(17)15-10-5-3-9(4-6-10)14-11(16)7-18-2/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide?
2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide has a molecular weight of 315.17 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]propanamide is sourced from PubChem (CID 114014349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).