2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C13H18Cl2N2O4 — CID 119912902

IUPAC2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O4.ClH/c1-8(13(18)19)16(2)7-12(17)15-9-4-5-11(20-3)10(14)6-9;/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyVXBHQTGRRBYNKG-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.11
Rot. Bonds6

About 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119912902) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119912902
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC Name2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCOc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1Cl.Cl
InChIInChI=1S/C13H17ClN2O4.ClH/c1-8(13(18)19)16(2)7-12(17)15-9-4-5-11(20-3)10(14)6-9;/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyVXBHQTGRRBYNKG-UHFFFAOYSA-N
XLogP2.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
3-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987212
N-(5-chloro-2-methoxyphenyl)-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 46801808
N-(3-chloro-4-methoxyphenyl)-2-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 97089206
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
(2R)-2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83194842
N-(3-chloro-4-methoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683803
2-[acetyl(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113158934
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468596
2-[butyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 31477725
2-[[2-(2,4-dimethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912912
2-[butan-2-yl(methylsulfonyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113148752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119912902) is 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is COc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1Cl.Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is VXBHQTGRRBYNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4.ClH/c1-8(13(18)19)16(2)7-12(17)15-9-4-5-11(20-3)10(14)6-9;/h4-6,8H,7H2,1-3H3,(H,15,17)(H,18,19);1H.
What are the key properties of 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 337.20 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).