methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate

C23H20N2O2 — CID 167804551

IUPACmethyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
SMILESCOC(=O)C(Nc1cc(C)cc(-c2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C23H20N2O2/c1-16-12-20(18-6-4-3-5-7-18)14-21(13-16)25-22(23(26)27-2)19-10-8-17(15-24)9-11-19/h3-14,22,25H,1-2H3
InChIKeyJEYKYVCPINMYQC-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.86
Rot. Bonds5

About methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate

methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate (PubChem CID 167804551) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
PubChem CID167804551
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
SMILESCOC(=O)C(Nc1cc(C)cc(-c2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C23H20N2O2/c1-16-12-20(18-6-4-3-5-7-18)14-21(13-16)25-22(23(26)27-2)19-10-8-17(15-24)9-11-19/h3-14,22,25H,1-2H3
InChIKeyJEYKYVCPINMYQC-UHFFFAOYSA-N
XLogP4.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
CID 86583533
2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
CID 22039840
methyl 2-[(4-cyanophenyl)sulfonylamino]-2-phenylacetate
CID 3861560
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
(2S)-2-(3,5-dimethylanilino)-2-phenylacetamide
CID 25348784
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
CID 60990951

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate?
The IUPAC name of methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate (CID 167804551) is methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate?
The canonical SMILES for methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate is COC(=O)C(Nc1cc(C)cc(-c2ccccc2)c1)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate?
The InChIKey is JEYKYVCPINMYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-16-12-20(18-6-4-3-5-7-18)14-21(13-16)25-22(23(26)27-2)19-10-8-17(15-24)9-11-19/h3-14,22,25H,1-2H3.
What are the key properties of methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate?
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate has a molecular weight of 356.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate is sourced from PubChem (CID 167804551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).