2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide

C11H11ClFN3O4 — CID 47155227

IUPAC2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
SMILESNC(=O)C(NC(=O)COc1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C11H11ClFN3O4/c12-6-3-5(1-2-7(6)13)20-4-8(17)16-9(10(14)18)11(15)19/h1-3,9H,4H2,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyMFBRXSDJGHFUKF-UHFFFAOYSA-N
MW303.68 g/mol
LogP-0.69
Rot. Bonds6

About 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide

2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide (PubChem CID 47155227) has the molecular formula C11H11ClFN3O4 and a molecular weight of 303.68 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
PubChem CID47155227
Molecular FormulaC11H11ClFN3O4
Molecular Weight303.68 g/mol
Exact Mass303.04
IUPAC Name2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide
SMILESNC(=O)C(NC(=O)COc1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C11H11ClFN3O4/c12-6-3-5(1-2-7(6)13)20-4-8(17)16-9(10(14)18)11(15)19/h1-3,9H,4H2,(H2,14,18)(H2,15,19)(H,16,17)
InChIKeyMFBRXSDJGHFUKF-UHFFFAOYSA-N
XLogP-0.69
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-phenylacetamide
CID 56811334
N-(1-amino-4-methylpentan-2-yl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 119586940
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 7751282
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
(2S)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 9229551
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]benzamide
CID 2559686
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 120702011
N-(2-amino-5-chlorophenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 63878984
2-(3-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]acetamide
CID 120831240
2-(3-chloro-4-fluorophenoxy)-N-(1-hydroxy-3-phenylbutan-2-yl)acetamide
CID 146087967

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide?
The IUPAC name of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide (CID 47155227) is 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide?
The canonical SMILES for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide is NC(=O)C(NC(=O)COc1ccc(F)c(Cl)c1)C(N)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide?
The InChIKey is MFBRXSDJGHFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O4/c12-6-3-5(1-2-7(6)13)20-4-8(17)16-9(10(14)18)11(15)19/h1-3,9H,4H2,(H2,14,18)(H2,15,19)(H,16,17).
What are the key properties of 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide?
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide has a molecular weight of 303.68 g/mol, XLogP of -0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]propanediamide is sourced from PubChem (CID 47155227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).