4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide

C17H15BrN2O4 — CID 7820103

IUPAC4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide
SMILESC[C@@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H15BrN2O4/c1-10(24-15-7-4-13(18)8-12(15)9-21)17(23)20-14-5-2-11(3-6-14)16(19)22/h2-10H,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1
InChIKeyNXJVYCBXDNVTRQ-SNVBAGLBSA-N
MW391.22 g/mol
LogP2.77
Rot. Bonds6

About 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide

4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide (PubChem CID 7820103) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide
PubChem CID7820103
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide
SMILESC[C@@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H15BrN2O4/c1-10(24-15-7-4-13(18)8-12(15)9-21)17(23)20-14-5-2-11(3-6-14)16(19)22/h2-10H,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1
InChIKeyNXJVYCBXDNVTRQ-SNVBAGLBSA-N
XLogP2.77
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(4-bromo-2-chlorophenoxy)propanoyl]amino]benzamide
CID 7809676
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 41014399
(2S)-2-(4-bromo-2-formylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7820119
4-[[2-(4-bromo-2-formylphenoxy)acetyl]amino]benzamide
CID 7820218
4-[2-(2-bromophenoxy)propanoylamino]benzamide
CID 84603766
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
2-(4-bromo-2-formylphenoxy)-N-cyclopentylpropanamide
CID 43082992
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
4-[2-(2-methoxyphenoxy)propanoylamino]benzamide
CID 4943131
(2S)-N-(4-bromophenyl)-2-(4-formyl-2-methoxyphenoxy)propanamide
CID 7894186
(2R)-2-(2-formyl-4-methoxyphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 8633901

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide (CID 7820103) is 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide is C[C@@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide?
The InChIKey is NXJVYCBXDNVTRQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-10(24-15-7-4-13(18)8-12(15)9-21)17(23)20-14-5-2-11(3-6-14)16(19)22/h2-10H,1H3,(H2,19,22)(H,20,23)/t10-/m1/s1.
What are the key properties of 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide?
4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide has a molecular weight of 391.22 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide is sourced from PubChem (CID 7820103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).