2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate

C21H19N3O3 — CID 3052987

IUPAC2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate
SMILESO=C(OCCN(Cc1ccccc1)C(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C21H19N3O3/c25-20(18-8-4-10-22-14-18)24(16-17-6-2-1-3-7-17)12-13-27-21(26)19-9-5-11-23-15-19/h1-11,14-15H,12-13,16H2
InChIKeyZQVLGRRESQDKKS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.98
Rot. Bonds7

About 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate

2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate (PubChem CID 3052987) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate
PubChem CID3052987
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate
SMILESO=C(OCCN(Cc1ccccc1)C(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C21H19N3O3/c25-20(18-8-4-10-22-14-18)24(16-17-6-2-1-3-7-17)12-13-27-21(26)19-9-5-11-23-15-19/h1-11,14-15H,12-13,16H2
InChIKeyZQVLGRRESQDKKS-UHFFFAOYSA-N
XLogP2.98
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate?
The IUPAC name of 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate (CID 3052987) is 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate is O=C(OCCN(Cc1ccccc1)C(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate?
The InChIKey is ZQVLGRRESQDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(18-8-4-10-22-14-18)24(16-17-6-2-1-3-7-17)12-13-27-21(26)19-9-5-11-23-15-19/h1-11,14-15H,12-13,16H2.
What are the key properties of 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate?
2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(pyridine-3-carbonyl)amino]ethyl pyridine-3-carboxylate is sourced from PubChem (CID 3052987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).