butyl 4-(pyrazine-2-carbonylamino)benzoate

C16H17N3O3 — CID 2165258

IUPACbutyl 4-(pyrazine-2-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-3-10-22-16(21)12-4-6-13(7-5-12)19-15(20)14-11-17-8-9-18-14/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyDHVJHVZEMKOIIF-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.69
Rot. Bonds6

About butyl 4-(pyrazine-2-carbonylamino)benzoate

butyl 4-(pyrazine-2-carbonylamino)benzoate (PubChem CID 2165258) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is butyl 4-(pyrazine-2-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(pyrazine-2-carbonylamino)benzoate
PubChem CID2165258
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namebutyl 4-(pyrazine-2-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-3-10-22-16(21)12-4-6-13(7-5-12)19-15(20)14-11-17-8-9-18-14/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyDHVJHVZEMKOIIF-UHFFFAOYSA-N
XLogP2.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(pyrazine-2-carbonylamino)benzoate?
The IUPAC name of butyl 4-(pyrazine-2-carbonylamino)benzoate (CID 2165258) is butyl 4-(pyrazine-2-carbonylamino)benzoate.
What is the SMILES notation for butyl 4-(pyrazine-2-carbonylamino)benzoate?
The canonical SMILES for butyl 4-(pyrazine-2-carbonylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1.
What is the InChIKey of butyl 4-(pyrazine-2-carbonylamino)benzoate?
The InChIKey is DHVJHVZEMKOIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-3-10-22-16(21)12-4-6-13(7-5-12)19-15(20)14-11-17-8-9-18-14/h4-9,11H,2-3,10H2,1H3,(H,19,20).
What are the key properties of butyl 4-(pyrazine-2-carbonylamino)benzoate?
butyl 4-(pyrazine-2-carbonylamino)benzoate has a molecular weight of 299.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(pyrazine-2-carbonylamino)benzoate is sourced from PubChem (CID 2165258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).