2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid

C13H16Cl2N2O3 — CID 61012162

IUPAC2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid
SMILESCCN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-2-17(8-13(19)20)6-5-12(18)16-11-7-9(14)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRROCFQSFBCJRTN-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.73
Rot. Bonds7

About 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid

2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid (PubChem CID 61012162) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid
PubChem CID61012162
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid
SMILESCCN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-2-17(8-13(19)20)6-5-12(18)16-11-7-9(14)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRROCFQSFBCJRTN-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-3-(dipropylamino)propanamide
CID 52579958
N-(2,5-dichlorophenyl)-3-[[2-(methylamino)-2-oxoethyl]-propylamino]propanamide
CID 56792887
3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986545
3-[2-aminoethyl(methyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 55103947
N-(2,5-dichlorophenyl)-3-[2-hydroxyethyl(3-hydroxypropyl)amino]propanamide
CID 111112511
N-(2,5-dichlorophenyl)-3-(N-methylanilino)propanamide
CID 51654070
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
N-(4-chloro-2-methylphenyl)-3-(diethylamino)propanamide;hydrochloride
CID 3066358
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-ethylamino]acetic acid
CID 61013224
3-[benzyl(ethyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 109023093
N-(2,5-dichlorophenyl)-3-hydroxypropanamide
CID 43558723

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid (CID 61012162) is 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid is CCN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid?
The InChIKey is RROCFQSFBCJRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-2-17(8-13(19)20)6-5-12(18)16-11-7-9(14)3-4-10(11)15/h3-4,7H,2,5-6,8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid?
2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid has a molecular weight of 319.19 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid is sourced from PubChem (CID 61012162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).