3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid

C17H26N2O3 — CID 95529084

IUPAC3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
SMILESCCN(CC)C(=O)CN(CCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C17H26N2O3/c1-5-18(6-2)16(20)12-19(10-9-17(21)22)15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,22)
InChIKeyZBIQTMIXPFQEKC-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.45
Rot. Bonds8

About 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid

3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid (PubChem CID 95529084) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
PubChem CID95529084
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
SMILESCCN(CC)C(=O)CN(CCC(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C17H26N2O3/c1-5-18(6-2)16(20)12-19(10-9-17(21)22)15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,22)
InChIKeyZBIQTMIXPFQEKC-UHFFFAOYSA-N
XLogP2.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid
CID 95529076
3-(N-[2-(diethylamino)-2-oxoethyl]-2-methoxyanilino)propanoic acid
CID 95529086
3-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylanilino]propanoic acid
CID 82319513
3-[4-bromo-N-(carboxymethyl)-2-methylanilino]propanoic acid
CID 117013376
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-(N-ethylsulfonyl-2,4-dimethylanilino)propanoic acid
CID 28764970
3-(4-carbamoyl-N-ethyl-2-methylanilino)propanoic acid
CID 61009879
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007765
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
3-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-ethylamino]propanoic acid
CID 61007935

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid (CID 95529084) is 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid is CCN(CC)C(=O)CN(CCC(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid?
The InChIKey is ZBIQTMIXPFQEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-18(6-2)16(20)12-19(10-9-17(21)22)15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,21,22).
What are the key properties of 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid?
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid is sourced from PubChem (CID 95529084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).