3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid

C12H14Cl2N2O3 — CID 60704303

IUPAC3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHMCRFQWJIDTROD-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.34
Rot. Bonds6

About 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60704303) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60704303
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyHMCRFQWJIDTROD-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
CID 17415308
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986545
N-(3,4-dichlorophenyl)-2-[methyl-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 8709970
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
N-(3,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetamide
CID 9198149
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4-dichlorophenyl)acetamide
CID 113160562
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 60704303) is 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is HMCRFQWJIDTROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-8-2-3-9(13)10(14)6-8/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 305.16 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60704303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).