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

C22H20ClN2O3+ — CID 155615590

IUPACethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H19ClN2O3/c1-2-28-22(27)18-11-6-12-19(23)21(18)24-20(26)15-25-13-7-10-17(14-25)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/p+1
InChIKeyNVHTXYGBTZAJGZ-UHFFFAOYSA-O
MW395.87 g/mol
LogP4.11
Rot. Bonds6

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

ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 155615590) has the molecular formula C22H20ClN2O3+ and a molecular weight of 395.87 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID155615590
Molecular FormulaC22H20ClN2O3+
Molecular Weight395.87 g/mol
Exact Mass395.12
IUPAC Nameethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(Cl)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H19ClN2O3/c1-2-28-22(27)18-11-6-12-19(23)21(18)24-20(26)15-25-13-7-10-17(14-25)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/p+1
InChIKeyNVHTXYGBTZAJGZ-UHFFFAOYSA-O
XLogP4.11
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
N-(4-methylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876537
N-(3-chlorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876592
N-(2,4-dimethylphenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876602
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
ethyl 2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8856806
N-[4-[(2S)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876596
N-[4-[(2R)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876594
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
2-(3-phenylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8876646
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 155615590) is ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(Cl)c1NC(=O)C[n+]1cccc(-c2ccccc2)c1.
What is the InChIKey of ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is NVHTXYGBTZAJGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN2O3/c1-2-28-22(27)18-11-6-12-19(23)21(18)24-20(26)15-25-13-7-10-17(14-25)16-8-4-3-5-9-16/h3-14H,2,15H2,1H3/p+1.
What are the key properties of ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 395.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[[2-(3-phenylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 155615590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).