4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid

C13H17ClN2O3 — CID 3373128

IUPAC4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-15-11(13(18)19)7-12(17)16-9-5-4-8(2)10(14)6-9/h4-6,11,15H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJQAOOHDLZDCFOM-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.04
Rot. Bonds6

About 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid

4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid (PubChem CID 3373128) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid
PubChem CID3373128
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid
SMILESCCNC(CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-15-11(13(18)19)7-12(17)16-9-5-4-8(2)10(14)6-9/h4-6,11,15H,3,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJQAOOHDLZDCFOM-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid (CID 3373128) is 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid is CCNC(CC(=O)Nc1ccc(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid?
The InChIKey is JQAOOHDLZDCFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-15-11(13(18)19)7-12(17)16-9-5-4-8(2)10(14)6-9/h4-6,11,15H,3,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid?
4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-(ethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3373128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).