methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate

C22H19N3O4 — CID 39977098

IUPACmethyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)nc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)16-11-12-19(23-14-16)21(27)25-18-10-6-5-9-17(18)20(26)24-13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJKTQLUJFCKGUAF-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.05
Rot. Bonds6

About methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 39977098) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID39977098
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)nc1
InChIInChI=1S/C22H19N3O4/c1-29-22(28)16-11-12-19(23-14-16)21(27)25-18-10-6-5-9-17(18)20(26)24-13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyJKTQLUJFCKGUAF-UHFFFAOYSA-N
XLogP3.05
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate (CID 39977098) is methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)nc1.
What is the InChIKey of methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is JKTQLUJFCKGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-22(28)16-11-12-19(23-14-16)21(27)25-18-10-6-5-9-17(18)20(26)24-13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 39977098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).