methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate

C19H19ClN2O5 — CID 43887896

IUPACmethyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(27-16-6-4-3-5-15(16)20)19(25)22-14-9-7-13(8-10-14)21-17(23)11-18(24)26-2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyFQNSBLKZFJNLMZ-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.25
Rot. Bonds7

About methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate

methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate (PubChem CID 43887896) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
PubChem CID43887896
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Namemethyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(27-16-6-4-3-5-15(16)20)19(25)22-14-9-7-13(8-10-14)21-17(23)11-18(24)26-2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyFQNSBLKZFJNLMZ-UHFFFAOYSA-N
XLogP3.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanamide
CID 43887894
2-(2-chlorophenoxy)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 43915055
2-(2-chlorophenoxy)-N-[4-[[2-(2-methylphenoxy)acetyl]amino]phenyl]propanamide
CID 43887713
2-(2-chlorophenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340245
(2S)-2-(2-chlorophenoxy)-N-(3,5-dichlorophenyl)propanamide
CID 2631906
(2S)-2-(2-chlorophenoxy)-N-[4-(2-methylpropoxy)phenyl]propanamide
CID 8757745
2-(2-chlorophenoxy)-N-[4-[[2-(2,4-dibromophenoxy)acetyl]amino]phenyl]propanamide
CID 43887726
2-(2-chlorophenoxy)-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]propanamide
CID 54780661
2-(2-chlorophenoxy)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 42990289
2-phenylethyl 4-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-4-oxobutanoate
CID 43887770
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
2-(2-chlorophenoxy)-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]propanamide
CID 42953030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate (CID 43887896) is methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate is COC(=O)CC(=O)Nc1ccc(NC(=O)C(C)Oc2ccccc2Cl)cc1.
What is the InChIKey of methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate?
The InChIKey is FQNSBLKZFJNLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(27-16-6-4-3-5-15(16)20)19(25)22-14-9-7-13(8-10-14)21-17(23)11-18(24)26-2/h3-10,12H,11H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate?
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate has a molecular weight of 390.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate is sourced from PubChem (CID 43887896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).