methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate

C16H15N3O4 — CID 108985074

IUPACmethyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C16H15N3O4/c1-23-16(22)11-5-4-7-12(9-11)19-15(21)14(20)18-10-13-6-2-3-8-17-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyBNLXARBCSOSZTI-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.12
Rot. Bonds4

About methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate

methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate (PubChem CID 108985074) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
PubChem CID108985074
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Namemethyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C16H15N3O4/c1-23-16(22)11-5-4-7-12(9-11)19-15(21)14(20)18-10-13-6-2-3-8-17-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
InChIKeyBNLXARBCSOSZTI-UHFFFAOYSA-N
XLogP1.12
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[2-(4-chlorophenyl)-3-pyridin-2-ylpropanoyl]amino]benzoate
CID 110296720
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
N'-(2,6-diethylphenyl)-N-(pyridin-2-ylmethyl)oxamide
CID 108511400
N-(1,2-dimethylpiperidin-3-yl)-N'-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]oxamide
CID 166209499
2,5-dimethoxy-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783848
methyl 3-[[2-[2-(2-fluorophenyl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108985257
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109235016
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate (CID 108985074) is methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(=O)NCc2ccccn2)c1.
What is the InChIKey of methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
The InChIKey is BNLXARBCSOSZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-23-16(22)11-5-4-7-12(9-11)19-15(21)14(20)18-10-13-6-2-3-8-17-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate?
methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 108985074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).