methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate

C16H16N2O3 — CID 61005608

IUPACmethyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-21-16(20)12-9-7-11(8-10-12)14(15(17)19)18-13-5-3-2-4-6-13/h2-10,14,18H,1H3,(H2,17,19)
InChIKeyJCRMITGIKGNNOY-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.11
Rot. Bonds5

About methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate

methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate (PubChem CID 61005608) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
PubChem CID61005608
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate
SMILESCOC(=O)c1ccc(C(Nc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-21-16(20)12-9-7-11(8-10-12)14(15(17)19)18-13-5-3-2-4-6-13/h2-10,14,18H,1H3,(H2,17,19)
InChIKeyJCRMITGIKGNNOY-UHFFFAOYSA-N
XLogP2.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 142824395
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CID 54889449
diethyl 2-[anilino-(4-methoxycarbonylphenyl)methyl]propanedioate
CID 101418575
(2S)-2-(4-ethylanilino)-2-phenylacetamide
CID 33403571
(2R)-2-phenyl-2-(3-propan-2-ylanilino)acetamide
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methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
2-anilino-2-(3-chloro-4-methoxyphenyl)acetamide
CID 65026961
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
(2S)-2-(3,5-dimethylanilino)-2-phenylacetamide
CID 25348784
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate?
The IUPAC name of methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate (CID 61005608) is methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate?
The canonical SMILES for methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate is COC(=O)c1ccc(C(Nc2ccccc2)C(N)=O)cc1.
What is the InChIKey of methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate?
The InChIKey is JCRMITGIKGNNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-21-16(20)12-9-7-11(8-10-12)14(15(17)19)18-13-5-3-2-4-6-13/h2-10,14,18H,1H3,(H2,17,19).
What are the key properties of methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate?
methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate has a molecular weight of 284.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-1-anilino-2-oxoethyl)benzoate is sourced from PubChem (CID 61005608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).