ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate

C17H17N3O2 — CID 892134

IUPACethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)13-5-7-14(8-6-13)20-16-15(10-18)11(2)9-12(3)19-16/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyACISXXPVTPOGDL-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.49
Rot. Bonds4

About ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate

ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate (PubChem CID 892134) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate
PubChem CID892134
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIInChI=1S/C17H17N3O2/c1-4-22-17(21)13-5-7-14(8-6-13)20-16-15(10-18)11(2)9-12(3)19-16/h5-9H,4H2,1-3H3,(H,19,20)
InChIKeyACISXXPVTPOGDL-UHFFFAOYSA-N
XLogP3.49
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate (CID 892134) is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(C)c2C#N)cc1.
What is the InChIKey of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate?
The InChIKey is ACISXXPVTPOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-4-22-17(21)13-5-7-14(8-6-13)20-16-15(10-18)11(2)9-12(3)19-16/h5-9H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate?
ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate has a molecular weight of 295.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 892134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).