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

C19H18N4O4 — CID 4974103

IUPACmethyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H18N4O4/c1-27-19(26)14-8-3-4-9-15(14)20-17(24)11-6-12-23-18(25)13-7-2-5-10-16(13)21-22-23/h2-5,7-10H,6,11-12H2,1H3,(H,20,24)
InChIKeyIZRDWGQKBHUULP-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.00
Rot. Bonds6

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

methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate (PubChem CID 4974103) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
PubChem CID4974103
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Namemethyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCn1nnc2ccccc2c1=O
InChIInChI=1S/C19H18N4O4/c1-27-19(26)14-8-3-4-9-15(14)20-17(24)11-6-12-23-18(25)13-7-2-5-10-16(13)21-22-23/h2-5,7-10H,6,11-12H2,1H3,(H,20,24)
InChIKeyIZRDWGQKBHUULP-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

methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate
CID 4905503
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
N-(3-methyl-2-pyridinyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 51049182
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4906819
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 45491632

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate (CID 4974103) is methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCn1nnc2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
The InChIKey is IZRDWGQKBHUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-27-19(26)14-8-3-4-9-15(14)20-17(24)11-6-12-23-18(25)13-7-2-5-10-16(13)21-22-23/h2-5,7-10H,6,11-12H2,1H3,(H,20,24).
What are the key properties of methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate?
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]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 methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 4974103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).