2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate

C22H18N3O2- — CID 22039840

IUPAC2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
SMILESCc1cc(-c2cccc(N)c2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C22H19N3O2/c1-14-9-17(16-3-2-4-19(24)12-16)11-18(10-14)21(22(26)27)25-20-7-5-15(13-23)6-8-20/h2-12,21,25H,24H2,1H3,(H,26,27)/p-1
InChIKeyGUIPPFSTRCLZPJ-UHFFFAOYSA-M
MW356.41 g/mol
LogP3.02
Rot. Bonds5

About 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate

2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate (PubChem CID 22039840) has the molecular formula C22H18N3O2- and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
PubChem CID22039840
Molecular FormulaC22H18N3O2-
Molecular Weight356.41 g/mol
Exact Mass356.14
IUPAC Name2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
SMILESCc1cc(-c2cccc(N)c2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C22H19N3O2/c1-14-9-17(16-3-2-4-19(24)12-16)11-18(10-14)21(22(26)27)25-20-7-5-15(13-23)6-8-20/h2-12,21,25H,24H2,1H3,(H,26,27)/p-1
InChIKeyGUIPPFSTRCLZPJ-UHFFFAOYSA-M
XLogP3.02
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.02
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

2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
2-(4-carbamimidoylanilino)-2-[3-[3-(dimethylamino)phenyl]-5-methylphenyl]acetate;hydrochloride
CID 22040188
methyl 2-(4-cyanophenyl)-2-(3-methyl-5-phenylanilino)acetate
CID 167804551
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
[2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-methanehydrazonoylanilino)ethyl] acetate
CID 152581011
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate?
The IUPAC name of 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate (CID 22039840) is 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate.
What is the SMILES notation for 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate?
The canonical SMILES for 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate is Cc1cc(-c2cccc(N)c2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate?
The InChIKey is GUIPPFSTRCLZPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N3O2/c1-14-9-17(16-3-2-4-19(24)12-16)11-18(10-14)21(22(26)27)25-20-7-5-15(13-23)6-8-20/h2-12,21,25H,24H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate?
2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate has a molecular weight of 356.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate is sourced from PubChem (CID 22039840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).