2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C16H25ClN2O5 — CID 119912469

IUPAC2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1OCC.Cl
InChIInChI=1S/C16H24N2O5.ClH/c1-5-22-13-8-7-12(9-14(13)23-6-2)17-15(19)10-18(4)11(3)16(20)21;/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)(H,20,21);1H
InChIKeyAQESQLFTJPDEDU-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.25
Rot. Bonds9

About 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912469) has the molecular formula C16H25ClN2O5 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912469
Molecular FormulaC16H25ClN2O5
Molecular Weight360.84 g/mol
Exact Mass360.15
IUPAC Name2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1OCC.Cl
InChIInChI=1S/C16H24N2O5.ClH/c1-5-22-13-8-7-12(9-14(13)23-6-2)17-15(19)10-18(4)11(3)16(20)21;/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)(H,20,21);1H
InChIKeyAQESQLFTJPDEDU-UHFFFAOYSA-N
XLogP2.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658568
(2S)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 9223025
N-(3-bromophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 24506793
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
N-(3,4-diethoxyphenyl)-2-[[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 11937853
N-(2-cyanophenyl)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801790
N-(3,4-diethoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 7910523
N-(3,4-diethoxyphenyl)-2-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 46801791
(2R)-2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11933754
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
N-(3,4-diethoxyphenyl)-2-[[2-(3,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 2658514

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912469) is 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is CCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1OCC.Cl.
What is the InChIKey of 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is AQESQLFTJPDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5.ClH/c1-5-22-13-8-7-12(9-14(13)23-6-2)17-15(19)10-18(4)11(3)16(20)21;/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)(H,20,21);1H.
What are the key properties of 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 360.84 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).