2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

C13H18ClFN2O3 — CID 119913099

IUPAC2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1F.Cl
InChIInChI=1S/C13H17FN2O3.ClH/c1-8-4-5-10(6-11(8)14)15-12(17)7-16(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyQHXJCNIIRVIOCS-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.90
Rot. Bonds5

About 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (PubChem CID 119913099) has the molecular formula C13H18ClFN2O3 and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
PubChem CID119913099
Molecular FormulaC13H18ClFN2O3
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Name2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
SMILESCc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1F.Cl
InChIInChI=1S/C13H17FN2O3.ClH/c1-8-4-5-10(6-11(8)14)15-12(17)7-16(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,15,17)(H,18,19);1H
InChIKeyQHXJCNIIRVIOCS-UHFFFAOYSA-N
XLogP1.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
2-[methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]propanoic acid;hydrochloride
CID 119912479
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394
2-[[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912469
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
N-(3-fluoro-4-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683583
2-[[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912902
methyl 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetate
CID 60660462
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
N-(3-fluoro-4-methylphenyl)-2-[methyl-[(2R)-1-pyrazin-2-ylpropan-2-yl]amino]acetamide
CID 124752606

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride (CID 119913099) is 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is Cc1ccc(NC(=O)CN(C)C(C)C(=O)O)cc1F.Cl.
What is the InChIKey of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
The InChIKey is QHXJCNIIRVIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3.ClH/c1-8-4-5-10(6-11(8)14)15-12(17)7-16(3)9(2)13(18)19;/h4-6,9H,7H2,1-3H3,(H,15,17)(H,18,19);1H.
What are the key properties of 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride?
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride has a molecular weight of 304.75 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).