methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate

C22H21NO2 — CID 146163527

IUPACmethyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C22H21NO2/c1-25-22(24)19-14-12-18(13-15-19)21(16-17-8-4-2-5-9-17)23-20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-/m1/s1
InChIKeyHEYYOQMNXIJKSR-OAQYLSRUSA-N
MW331.42 g/mol
LogP4.87
Rot. Bonds6

About methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate

methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate (PubChem CID 146163527) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
PubChem CID146163527
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C22H21NO2/c1-25-22(24)19-14-12-18(13-15-19)21(16-17-8-4-2-5-9-17)23-20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-/m1/s1
InChIKeyHEYYOQMNXIJKSR-OAQYLSRUSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-O-[2-(1,2-diphenylethylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55373772
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
CID 61005608
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate
CID 102027168
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl N-(1,2-diphenylethyl)carbamate
CID 139785732
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate (CID 146163527) is methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate is COC(=O)c1ccc([C@@H](Cc2ccccc2)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate?
The InChIKey is HEYYOQMNXIJKSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21NO2/c1-25-22(24)19-14-12-18(13-15-19)21(16-17-8-4-2-5-9-17)23-20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate?
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate has a molecular weight of 331.42 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate is sourced from PubChem (CID 146163527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).