2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate

C17H16N3O3- — CID 22039322

IUPAC2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1N
InChIInChI=1S/C17H17N3O3/c1-2-23-15-9-12(5-8-14(15)19)16(17(21)22)20-13-6-3-11(10-18)4-7-13/h3-9,16,20H,2,19H2,1H3,(H,21,22)/p-1
InChIKeySOVZJQVRTXXHIJ-UHFFFAOYSA-M
MW310.33 g/mol
LogP1.44
Rot. Bonds6

About 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate

2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate (PubChem CID 22039322) has the molecular formula C17H16N3O3- and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate.

Molecular Properties

Compound Name2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
PubChem CID22039322
Molecular FormulaC17H16N3O3-
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
SMILESCCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1N
InChIInChI=1S/C17H17N3O3/c1-2-23-15-9-12(5-8-14(15)19)16(17(21)22)20-13-6-3-11(10-18)4-7-13/h3-9,16,20H,2,19H2,1H3,(H,21,22)/p-1
InChIKeySOVZJQVRTXXHIJ-UHFFFAOYSA-M
XLogP1.44
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate?
The IUPAC name of 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate (CID 22039322) is 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate.
What is the SMILES notation for 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate?
The canonical SMILES for 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate is CCOc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1N.
What is the InChIKey of 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate?
The InChIKey is SOVZJQVRTXXHIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N3O3/c1-2-23-15-9-12(5-8-14(15)19)16(17(21)22)20-13-6-3-11(10-18)4-7-13/h3-9,16,20H,2,19H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate?
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate has a molecular weight of 310.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate is sourced from PubChem (CID 22039322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).