2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide

C20H21N5O3 — CID 4905480

IUPAC2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H21N5O3/c21-19(27)14-8-3-5-10-16(14)22-18(26)12-2-1-7-13-25-20(28)15-9-4-6-11-17(15)23-24-25/h3-6,8-11H,1-2,7,12-13H2,(H2,21,27)(H,22,26)
InChIKeyOXPONFLOXZWOEV-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.09
Rot. Bonds8

About 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide

2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide (PubChem CID 4905480) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide.

Molecular Properties

Compound Name2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
PubChem CID4905480
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H21N5O3/c21-19(27)14-8-3-5-10-16(14)22-18(26)12-2-1-7-13-25-20(28)15-9-4-6-11-17(15)23-24-25/h3-6,8-11H,1-2,7,12-13H2,(H2,21,27)(H,22,26)
InChIKeyOXPONFLOXZWOEV-UHFFFAOYSA-N
XLogP2.09
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)hexanamide
CID 71709335
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-pyridin-2-ylbutanamide
CID 4906393
N-(1H-benzimidazol-2-yl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4906819
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4909778
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 45493872
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
(2R)-3-methyl-2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]butanoic acid
CID 92815601

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide?
The IUPAC name of 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide (CID 4905480) is 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide.
What is the SMILES notation for 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide?
The canonical SMILES for 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide is NC(=O)c1ccccc1NC(=O)CCCCCn1nnc2ccccc2c1=O.
What is the InChIKey of 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide?
The InChIKey is OXPONFLOXZWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c21-19(27)14-8-3-5-10-16(14)22-18(26)12-2-1-7-13-25-20(28)15-9-4-6-11-17(15)23-24-25/h3-6,8-11H,1-2,7,12-13H2,(H2,21,27)(H,22,26).
What are the key properties of 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide?
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide is sourced from PubChem (CID 4905480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).