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

C19H18N4O4 — CID 4901992

IUPACethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C19H18N4O4/c1-2-27-19(26)13-6-5-7-14(12-13)20-17(24)10-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-9,12H,2,10-11H2,1H3,(H,20,24)
InChIKeyLPZWHQSYNQMRHH-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.00
Rot. Bonds6

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

ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate (PubChem CID 4901992) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
PubChem CID4901992
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Nameethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C19H18N4O4/c1-2-27-19(26)13-6-5-7-14(12-13)20-17(24)10-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-9,12H,2,10-11H2,1H3,(H,20,24)
InChIKeyLPZWHQSYNQMRHH-UHFFFAOYSA-N
XLogP2.00
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 39431762
3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 55447993
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860820
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
ethyl 2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51261916
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 134044071
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 56506796
ethyl 3-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155371

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate (CID 4901992) is ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate?
The InChIKey is LPZWHQSYNQMRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-2-27-19(26)13-6-5-7-14(12-13)20-17(24)10-11-23-18(25)15-8-3-4-9-16(15)21-22-23/h3-9,12H,2,10-11H2,1H3,(H,20,24).
What are the key properties of ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate?
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate has a molecular weight of 366.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 4901992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).