butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate

C19H21N3O4 — CID 3698876

IUPACbutyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C19H21N3O4/c1-2-3-12-26-19(25)14-7-9-15(10-8-14)22-18(24)17(23)21-13-16-6-4-5-11-20-16/h4-11H,2-3,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyDQMGORMHOXWGQG-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.29
Rot. Bonds7

About butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate

butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate (PubChem CID 3698876) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
PubChem CID3698876
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namebutyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1
InChIInChI=1S/C19H21N3O4/c1-2-3-12-26-19(25)14-7-9-15(10-8-14)22-18(24)17(23)21-13-16-6-4-5-11-20-16/h4-11H,2-3,12-13H2,1H3,(H,21,23)(H,22,24)
InChIKeyDQMGORMHOXWGQG-UHFFFAOYSA-N
XLogP2.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate (CID 3698876) is butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccccn2)cc1.
What is the InChIKey of butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The InChIKey is DQMGORMHOXWGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-3-12-26-19(25)14-7-9-15(10-8-14)22-18(24)17(23)21-13-16-6-4-5-11-20-16/h4-11H,2-3,12-13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 3698876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).