propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate

C17H19N3O3 — CID 47040028

IUPACpropyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-2-10-23-16(21)14-5-7-15(8-6-14)20-17(22)19-12-13-4-3-9-18-11-13/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKeyZJQBMKJGPGWHCD-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.97
Rot. Bonds6

About propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate

propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate (PubChem CID 47040028) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
PubChem CID47040028
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namepropyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H19N3O3/c1-2-10-23-16(21)14-5-7-15(8-6-14)20-17(22)19-12-13-4-3-9-18-11-13/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKeyZJQBMKJGPGWHCD-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The IUPAC name of propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate (CID 47040028) is propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate is CCCOC(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
The InChIKey is ZJQBMKJGPGWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-10-23-16(21)14-5-7-15(8-6-14)20-17(22)19-12-13-4-3-9-18-11-13/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22).
What are the key properties of propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate?
propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate has a molecular weight of 313.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(pyridin-3-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 47040028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).