[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C21H22N4O6 — CID 55449344

IUPAC[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C21H22N4O6/c1-13(20(27)22-14-8-9-17(29-2)18(12-14)30-3)31-19(26)10-11-25-21(28)15-6-4-5-7-16(15)23-24-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)
InChIKeyFNFLBQPFNUFRFK-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.77
Rot. Bonds8

About [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 55449344) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID55449344
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C21H22N4O6/c1-13(20(27)22-14-8-9-17(29-2)18(12-14)30-3)31-19(26)10-11-25-21(28)15-6-4-5-7-16(15)23-24-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,27)
InChIKeyFNFLBQPFNUFRFK-UHFFFAOYSA-N
XLogP1.77
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46646058
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55441421
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46645760
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47042855

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 55449344) is [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is COc1ccc(NC(=O)C(C)OC(=O)CCn2nnc3ccccc3c2=O)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is FNFLBQPFNUFRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-13(20(27)22-14-8-9-17(29-2)18(12-14)30-3)31-19(26)10-11-25-21(28)15-6-4-5-7-16(15)23-24-25/h4-9,12-13H,10-11H2,1-3H3,(H,22,27).
What are the key properties of [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 426.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 55449344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).