ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C23H20N3O3+ — CID 155615602

IUPACethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H19N3O3/c1-2-29-23(28)20-12-6-10-18(14-24)22(20)25-21(27)16-26-13-7-11-19(15-26)17-8-4-3-5-9-17/h3-13,15H,2,16H2,1H3/p+1
InChIKeyXTUOWPBBUXCIGZ-UHFFFAOYSA-O
MW386.43 g/mol
LogP3.33
Rot. Bonds6

About ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate

ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 155615602) has the molecular formula C23H20N3O3+ and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID155615602
Molecular FormulaC23H20N3O3+
Molecular Weight386.43 g/mol
Exact Mass386.15
IUPAC Nameethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H19N3O3/c1-2-29-23(28)20-12-6-10-18(14-24)22(20)25-21(27)16-26-13-7-11-19(15-26)17-8-4-3-5-9-17/h3-13,15H,2,16H2,1H3/p+1
InChIKeyXTUOWPBBUXCIGZ-UHFFFAOYSA-O
XLogP3.33
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 155615602) is ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.
What is the InChIKey of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is XTUOWPBBUXCIGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O3/c1-2-29-23(28)20-12-6-10-18(14-24)22(20)25-21(27)16-26-13-7-11-19(15-26)17-8-4-3-5-9-17/h3-13,15H,2,16H2,1H3/p+1.
What are the key properties of ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 386.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 155615602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).