[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C20H20N4O4 — CID 38860820

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCCc1cccc(NC(=O)COC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-2-14-6-5-7-15(12-14)21-18(25)13-28-19(26)10-11-24-20(27)16-8-3-4-9-17(16)22-23-24/h3-9,12H,2,10-11,13H2,1H3,(H,21,25)
InChIKeySEWCUWHGTIVMKP-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.93
Rot. Bonds7

About [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38860820) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID38860820
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCCc1cccc(NC(=O)COC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H20N4O4/c1-2-14-6-5-7-15(12-14)21-18(25)13-28-19(26)10-11-24-20(27)16-8-3-4-9-17(16)22-23-24/h3-9,12H,2,10-11,13H2,1H3,(H,21,25)
InChIKeySEWCUWHGTIVMKP-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860793
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860475
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38863152
N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 39431762
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38861285
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38860820) is [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CCc1cccc(NC(=O)COC(=O)CCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is SEWCUWHGTIVMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-14-6-5-7-15(12-14)21-18(25)13-28-19(26)10-11-24-20(27)16-8-3-4-9-17(16)22-23-24/h3-9,12H,2,10-11,13H2,1H3,(H,21,25).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 380.40 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38860820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).