2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid

C14H18Cl2N2O3 — CID 61007558

IUPAC2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-3-6-18(8-12(20)21)7-11(19)17-14-10(15)5-4-9(2)13(14)16/h4-5H,3,6-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVLDRJPYFKGZKOB-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.04
Rot. Bonds7

About 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid

2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61007558) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61007558
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-3-6-18(8-12(20)21)7-11(19)17-14-10(15)5-4-9(2)13(14)16/h4-5H,3,6-8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVLDRJPYFKGZKOB-UHFFFAOYSA-N
XLogP3.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-propylamino]acetic acid
CID 61006911
2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008696
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
2-[[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008368
2-[carboxymethyl-[2-(2,6-dichloroanilino)-2-oxoethyl]amino]acetic acid
CID 63646991
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
5-bromo-N-(2,6-dichloro-3-methylphenyl)pentanamide
CID 107907179
2-[[2-oxo-2-(2,4,6-trichloroanilino)ethyl]-propylamino]-N-propylacetamide
CID 87018436
N-(2,6-dichloro-3-methylphenyl)-2-[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]acetamide
CID 26249409
2-(tert-butylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 27149947

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid (CID 61007558) is 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is VLDRJPYFKGZKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-3-6-18(8-12(20)21)7-11(19)17-14-10(15)5-4-9(2)13(14)16/h4-5H,3,6-8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 333.22 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid is sourced from PubChem (CID 61007558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).