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

C17H26N2O3 — CID 95529076

IUPAC3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid
SMILESCCc1ccccc1N(CCC(=O)O)CC(=O)N(CC)CC
InChIInChI=1S/C17H26N2O3/c1-4-14-9-7-8-10-15(14)19(12-11-17(21)22)13-16(20)18(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,21,22)
InChIKeyIZWCDVIYUIHMHX-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.40
Rot. Bonds9

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

3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid (PubChem CID 95529076) 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-ethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid
PubChem CID95529076
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid
SMILESCCc1ccccc1N(CCC(=O)O)CC(=O)N(CC)CC
InChIInChI=1S/C17H26N2O3/c1-4-14-9-7-8-10-15(14)19(12-11-17(21)22)13-16(20)18(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,21,22)
InChIKeyIZWCDVIYUIHMHX-UHFFFAOYSA-N
XLogP2.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[2-(diethylamino)-2-oxoethyl]-2-methoxyanilino)propanoic acid
CID 95529086
3-(N-[2-(diethylamino)-2-oxoethyl]-2,4-dimethylanilino)propanoic acid
CID 95529084
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
3-[2-(diethylamino)phenyl]propanoic acid
CID 28807035
2-[2-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 115462716
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
3-(N-acetyl-2-ethylanilino)-N-benzyl-N-ethylpropanamide
CID 113125190
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
2-[2-ethyl-N-(2-hydroxyethyl)anilino]ethanol
CID 21391330
N-(2-ethylphenyl)-N-hexanoylhexanamide
CID 91711142

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid?
The IUPAC name of 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid (CID 95529076) is 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid is CCc1ccccc1N(CCC(=O)O)CC(=O)N(CC)CC.
What is the InChIKey of 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid?
The InChIKey is IZWCDVIYUIHMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-14-9-7-8-10-15(14)19(12-11-17(21)22)13-16(20)18(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H,21,22).
What are the key properties of 3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid?
3-(N-[2-(diethylamino)-2-oxoethyl]-2-ethylanilino)propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.40, 9 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-ethylanilino)propanoic acid is sourced from PubChem (CID 95529076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).