methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate

C17H16N2O2 — CID 62309140

IUPACmethyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(C)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12-8-9-14(11-18)15(10-12)19-16(17(20)21-2)13-6-4-3-5-7-13/h3-10,16,19H,1-2H3
InChIKeyPCMUPEPZOVDZCM-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate

methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate (PubChem CID 62309140) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
PubChem CID62309140
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
SMILESCOC(=O)C(Nc1cc(C)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O2/c1-12-8-9-14(11-18)15(10-12)19-16(17(20)21-2)13-6-4-3-5-7-13/h3-10,16,19H,1-2H3
InChIKeyPCMUPEPZOVDZCM-UHFFFAOYSA-N
XLogP3.19
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840
4-methyl-2-(1-phenylpropylamino)benzonitrile
CID 62305230
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 107542928
methyl 2-(2-methylanilino)-2-(3-methylphenyl)acetate
CID 60992633
methyl 2-anilino-2-(3-methylphenyl)acetate
CID 54889768
ethyl 2-(2,4-dimethylanilino)-2-phenylacetate
CID 103600909
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62308355
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
2-(2-chloro-5-methylanilino)-2-phenylacetic acid
CID 107636535

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate?
The IUPAC name of methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate (CID 62309140) is methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate.
What is the SMILES notation for methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate?
The canonical SMILES for methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate is COC(=O)C(Nc1cc(C)ccc1C#N)c1ccccc1.
What is the InChIKey of methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate?
The InChIKey is PCMUPEPZOVDZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-8-9-14(11-18)15(10-12)19-16(17(20)21-2)13-6-4-3-5-7-13/h3-10,16,19H,1-2H3.
What are the key properties of methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate?
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate has a molecular weight of 280.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate is sourced from PubChem (CID 62309140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).