3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid

C16H24N2O3 — CID 82316967

IUPAC3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
SMILESCCN(CC)C(=O)CN(CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C16H24N2O3/c1-4-17(5-2)15(19)12-18(10-9-16(20)21)14-8-6-7-13(3)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21)
InChIKeyJLQMSMABRLTMDQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.14
Rot. Bonds8

About 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid

3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid (PubChem CID 82316967) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
PubChem CID82316967
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
SMILESCCN(CC)C(=O)CN(CCC(=O)O)c1cccc(C)c1
InChIInChI=1S/C16H24N2O3/c1-4-17(5-2)15(19)12-18(10-9-16(20)21)14-8-6-7-13(3)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21)
InChIKeyJLQMSMABRLTMDQ-UHFFFAOYSA-N
XLogP2.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
3-[ethyl-[ethyl-(3-methylphenyl)carbamoyl]amino]propanoic acid
CID 61207119
2-(N-ethyl-3-methylanilino)-N,N-dipropylacetamide
CID 109006691
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109036586
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
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-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid?
The IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid (CID 82316967) is 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid is CCN(CC)C(=O)CN(CCC(=O)O)c1cccc(C)c1.
What is the InChIKey of 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid?
The InChIKey is JLQMSMABRLTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-17(5-2)15(19)12-18(10-9-16(20)21)14-8-6-7-13(3)11-14/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid?
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.14, 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]-3-methylanilino)propanoic acid is sourced from PubChem (CID 82316967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).