methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate

C16H15N3O2 — CID 104711840

IUPACmethyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(C#N)ccc1N)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-9-11(10-17)7-8-13(14)18/h2-9,15,19H,18H2,1H3
InChIKeyZLCUEQDKBJIXSA-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate

methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate (PubChem CID 104711840) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
PubChem CID104711840
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(C#N)ccc1N)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-9-11(10-17)7-8-13(14)18/h2-9,15,19H,18H2,1H3
InChIKeyZLCUEQDKBJIXSA-UHFFFAOYSA-N
XLogP2.47
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate?
The IUPAC name of methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate (CID 104711840) is methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate?
The canonical SMILES for methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate is COC(=O)C(Nc1cc(C#N)ccc1N)c1ccccc1.
What is the InChIKey of methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate?
The InChIKey is ZLCUEQDKBJIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)15(12-5-3-2-4-6-12)19-14-9-11(10-17)7-8-13(14)18/h2-9,15,19H,18H2,1H3.
What are the key properties of methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate?
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate has a molecular weight of 281.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate is sourced from PubChem (CID 104711840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).