methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate

C11H13ClN2O3 — CID 175254190

IUPACmethyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C11H13ClN2O3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyBFKYSNTXTZGCLN-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate

methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate (PubChem CID 175254190) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
PubChem CID175254190
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C11H13ClN2O3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H,14,15)
InChIKeyBFKYSNTXTZGCLN-UHFFFAOYSA-N
XLogP1.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
N-(2-amino-4-chlorophenyl)-3-[ethyl(methyl)amino]propanamide
CID 43263005
N-(2-amino-4-chlorophenyl)-2-ethoxyacetamide
CID 16791800
N-(2-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63685216
N-(2-amino-4-chlorophenyl)-3-(2-methylbutan-2-yloxy)propanamide
CID 28995562
N-(2-amino-4-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790182
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
N-(2-amino-4-chlorophenyl)-3-propylsulfinylpropanamide
CID 61304444
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate (CID 175254190) is methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate?
The InChIKey is BFKYSNTXTZGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-17-11(16)5-4-10(15)14-9-3-2-7(12)6-8(9)13/h2-3,6H,4-5,13H2,1H3,(H,14,15).
What are the key properties of methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate?
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate has a molecular weight of 256.69 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate is sourced from PubChem (CID 175254190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).