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

C14H21ClN2O5 — CID 119912912

IUPAC2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)c(OC)c1.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-9(14(18)19)16(2)8-13(17)15-11-6-5-10(20-3)7-12(11)21-4;/h5-7,9H,8H2,1-4H3,(H,15,17)(H,18,19);1H
InChIKeyNVRYRBZAORWJLG-UHFFFAOYSA-N
MW332.78 g/mol
LogP1.47
Rot. Bonds7

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

2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912912) has the molecular formula C14H21ClN2O5 and a molecular weight of 332.78 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912912
Molecular FormulaC14H21ClN2O5
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)c(OC)c1.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-9(14(18)19)16(2)8-13(17)15-11-6-5-10(20-3)7-12(11)21-4;/h5-7,9H,8H2,1-4H3,(H,15,17)(H,18,19);1H
InChIKeyNVRYRBZAORWJLG-UHFFFAOYSA-N
XLogP1.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[methyl(propyl)amino]acetamide
CID 47085287
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 8692437
3-[acetyl(propan-2-yl)amino]-N-(2,4-dimethoxyphenyl)propanamide
CID 113115251
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009289
N-(2,4-dimethoxyphenyl)-4-methyl-3-(oxomethylidene)pentanamide
CID 141249882
2-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912482
2-[(4-bromophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 18078781
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119913466
N-[3-(2,4-dimethoxyanilino)-3-oxopropyl]-2-methylpropanamide
CID 50875892
N-(2,4-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912912) is 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is COc1ccc(NC(=O)CN(C)C(C)C(=O)O)c(OC)c1.Cl.
What is the InChIKey of 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is NVRYRBZAORWJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5.ClH/c1-9(14(18)19)16(2)8-13(17)15-11-6-5-10(20-3)7-12(11)21-4;/h5-7,9H,8H2,1-4H3,(H,15,17)(H,18,19);1H.
What are the key properties of 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).