methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride

C17H20ClNO3 — CID 67578447

IUPACmethyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)Nc1ccc(-c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-12(17(19)21-3)18-15-8-4-13(5-9-15)14-6-10-16(20-2)11-7-14;/h4-12,18H,1-3H3;1H/t12-;/m0./s1
InChIKeyVHQYUVSDNBSVDF-YDALLXLXSA-N
MW321.80 g/mol
LogP3.76
Rot. Bonds5

About methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride

methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride (PubChem CID 67578447) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
PubChem CID67578447
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
SMILESCOC(=O)[C@H](C)Nc1ccc(-c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C17H19NO3.ClH/c1-12(17(19)21-3)18-15-8-4-13(5-9-15)14-6-10-16(20-2)11-7-14;/h4-12,18H,1-3H3;1H/t12-;/m0./s1
InChIKeyVHQYUVSDNBSVDF-YDALLXLXSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl 2-anilinopropanoate
CID 3417283
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
cyclohexyl 2-(4-methoxyanilino)propanoate
CID 175094894
methyl 2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]propanoate
CID 66171884
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
methyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 60991897
N,N-diethyl-2-(4-methoxyanilino)propanamide
CID 43112882

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride (CID 67578447) is methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride is COC(=O)[C@H](C)Nc1ccc(-c2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride?
The InChIKey is VHQYUVSDNBSVDF-YDALLXLXSA-N. The full InChI is InChI=1S/C17H19NO3.ClH/c1-12(17(19)21-3)18-15-8-4-13(5-9-15)14-6-10-16(20-2)11-7-14;/h4-12,18H,1-3H3;1H/t12-;/m0./s1.
What are the key properties of methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride?
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride is sourced from PubChem (CID 67578447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).