3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid

C12H14Cl2N2O3 — CID 60986545

IUPAC3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCIEHNHNUILDKHO-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.34
Rot. Bonds6

About 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60986545) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60986545
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCIEHNHNUILDKHO-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-aminoethyl(methyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 55103947
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
N-(2,5-dichlorophenyl)-2-(N-methylanilino)acetamide
CID 2685123
2-[[3-(2,5-dichloroanilino)-3-oxopropyl]-ethylamino]acetic acid
CID 61012162
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
2-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820409
N-(2,5-dichlorophenyl)-3-(N-methylanilino)propanamide
CID 51654070
N-(2,5-dichlorophenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 8024067
2-[[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 9037147
N-(2,5-dichlorophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433733
N-(2,5-dichlorophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]acetamide
CID 109398107
N-(2,5-dichlorophenyl)-3-(dipropylamino)propanamide
CID 52579958

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 60986545) is 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is CIEHNHNUILDKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-16(5-4-12(18)19)7-11(17)15-10-6-8(13)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[2-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(2,5-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-(2,5-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60986545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).