ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate

C20H20N4O4 — CID 4910571

IUPACethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-2-28-20(27)14-7-5-8-15(13-14)21-18(25)11-6-12-24-19(26)16-9-3-4-10-17(16)22-23-24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,21,25)
InChIKeyMRTYTFWBKMLAKZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.39
Rot. Bonds7

About ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate

ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate (PubChem CID 4910571) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
PubChem CID4910571
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-2-28-20(27)14-7-5-8-15(13-14)21-18(25)11-6-12-24-19(26)16-9-3-4-10-17(16)22-23-24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,21,25)
InChIKeyMRTYTFWBKMLAKZ-UHFFFAOYSA-N
XLogP2.39
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate (CID 4910571) is ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The InChIKey is MRTYTFWBKMLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-20(27)14-7-5-8-15(13-14)21-18(25)11-6-12-24-19(26)16-9-3-4-10-17(16)22-23-24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,21,25).
What are the key properties of ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 4910571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).