2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate

C17H15N2O4- — CID 22040045

IUPAC2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-14-8-5-12(9-15(14)23-2)16(17(20)21)19-13-6-3-11(10-18)4-7-13/h3-9,16,19H,1-2H3,(H,20,21)/p-1
InChIKeyBNAXTVOKFOKDQK-UHFFFAOYSA-M
MW311.32 g/mol
LogP1.48
Rot. Bonds6

About 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate

2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate (PubChem CID 22040045) has the molecular formula C17H15N2O4- and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
PubChem CID22040045
Molecular FormulaC17H15N2O4-
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Name2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC
InChIInChI=1S/C17H16N2O4/c1-22-14-8-5-12(9-15(14)23-2)16(17(20)21)19-13-6-3-11(10-18)4-7-13/h3-9,16,19H,1-2H3,(H,20,21)/p-1
InChIKeyBNAXTVOKFOKDQK-UHFFFAOYSA-M
XLogP1.48
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
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)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
CID 22039462
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
3-[[2-(4-cyanoanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]benzoic acid
CID 23283388
N-benzyl-2-(4-cyanoanilino)-2-(3-methoxy-4-prop-2-enoxyphenyl)acetamide
CID 23283338
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate (CID 22040045) is 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate is COc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is BNAXTVOKFOKDQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O4/c1-22-14-8-5-12(9-15(14)23-2)16(17(20)21)19-13-6-3-11(10-18)4-7-13/h3-9,16,19H,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate?
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 311.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 22040045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).