benzyl 2-(4-methoxyanilino)propanoate

C17H19NO3 — CID 164679734

IUPACbenzyl 2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(NC(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO3/c1-13(18-15-8-10-16(20-2)11-9-15)17(19)21-12-14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3
InChIKeyVWLHPDJPWYAGBC-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.24
Rot. Bonds6

About benzyl 2-(4-methoxyanilino)propanoate

benzyl 2-(4-methoxyanilino)propanoate (PubChem CID 164679734) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is benzyl 2-(4-methoxyanilino)propanoate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxyanilino)propanoate
PubChem CID164679734
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namebenzyl 2-(4-methoxyanilino)propanoate
SMILESCOc1ccc(NC(C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C17H19NO3/c1-13(18-15-8-10-16(20-2)11-9-15)17(19)21-12-14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3
InChIKeyVWLHPDJPWYAGBC-UHFFFAOYSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
(4-fluorophenyl)methyl (2S)-2-(4-fluoroanilino)propanoate
CID 57047709
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
methyl 2-anilinopropanoate
CID 3417283
benzyl 2-(2,6-diethylanilino)propanoate
CID 20574847
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxyanilino)propanoate?
The IUPAC name of benzyl 2-(4-methoxyanilino)propanoate (CID 164679734) is benzyl 2-(4-methoxyanilino)propanoate.
What is the SMILES notation for benzyl 2-(4-methoxyanilino)propanoate?
The canonical SMILES for benzyl 2-(4-methoxyanilino)propanoate is COc1ccc(NC(C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(4-methoxyanilino)propanoate?
The InChIKey is VWLHPDJPWYAGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-13(18-15-8-10-16(20-2)11-9-15)17(19)21-12-14-6-4-3-5-7-14/h3-11,13,18H,12H2,1-2H3.
What are the key properties of benzyl 2-(4-methoxyanilino)propanoate?
benzyl 2-(4-methoxyanilino)propanoate has a molecular weight of 285.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxyanilino)propanoate is sourced from PubChem (CID 164679734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).