ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate

C17H19N3O3 — CID 4996691

IUPACethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCc1cccnc1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)14-7-3-4-8-15(14)20-17(22)19-11-9-13-6-5-10-18-12-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,20,22)
InChIKeyZYIBPNICSVOKGU-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.62
Rot. Bonds6

About ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate

ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate (PubChem CID 4996691) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
PubChem CID4996691
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)NCCc1cccnc1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)14-7-3-4-8-15(14)20-17(22)19-11-9-13-6-5-10-18-12-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,20,22)
InChIKeyZYIBPNICSVOKGU-UHFFFAOYSA-N
XLogP2.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
ethyl 2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoate
CID 13352291
1-(2-pyridin-3-ylethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3720168
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
ethyl 2-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999964
methyl 2-[2-(4-methylphenyl)ethylcarbamoylamino]benzoate
CID 108891044
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 2-[[2-(dimethylamino)-2-pyridin-3-ylacetyl]amino]benzoate
CID 110754063
ethyl 2-[[3-oxo-3-(2-phenylethylamino)propyl]amino]benzoate
CID 109024225
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate?
The IUPAC name of ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate (CID 4996691) is ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)NCCc1cccnc1.
What is the InChIKey of ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate?
The InChIKey is ZYIBPNICSVOKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-16(21)14-7-3-4-8-15(14)20-17(22)19-11-9-13-6-5-10-18-12-13/h3-8,10,12H,2,9,11H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate?
ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate is sourced from PubChem (CID 4996691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).