3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid

C13H17ClN2O4 — CID 60987212

IUPAC3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCOc1ccc(NC(=O)CN(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-16(6-5-13(18)19)8-12(17)15-9-3-4-11(20-2)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyHPBFHCUKNFDBRJ-UHFFFAOYSA-N
MW300.74 g/mol
LogP1.69
Rot. Bonds7

About 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60987212) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60987212
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCOc1ccc(NC(=O)CN(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H17ClN2O4/c1-16(6-5-13(18)19)8-12(17)15-9-3-4-11(20-2)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyHPBFHCUKNFDBRJ-UHFFFAOYSA-N
XLogP1.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683803
2-[butyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 31477725
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide;hydrochloride
CID 119928898
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-(3-chloro-4-methoxyphenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide
CID 119915267
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115669592
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
N-(3-chloro-4-methoxyphenyl)-3-(dimethylsulfamoyl)propanamide
CID 110343385
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(heptyl)amino]acetamide
CID 19855901

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 60987212) is 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid is COc1ccc(NC(=O)CN(C)CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is HPBFHCUKNFDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-16(6-5-13(18)19)8-12(17)15-9-3-4-11(20-2)10(14)7-9/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60987212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).