N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

C20H20N4O4 — CID 4975940

IUPACN-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O4/c25-19(21-14-9-10-17-18(12-14)28-13-27-17)8-2-1-5-11-24-20(26)15-6-3-4-7-16(15)22-23-24/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,25)
InChIKeyDUBZXSIMBRGMDA-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.72
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide

N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (PubChem CID 4975940) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
PubChem CID4975940
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
SMILESO=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N4O4/c25-19(21-14-9-10-17-18(12-14)28-13-27-17)8-2-1-5-11-24-20(26)15-6-3-4-7-16(15)22-23-24/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,25)
InChIKeyDUBZXSIMBRGMDA-UHFFFAOYSA-N
XLogP2.72
TPSA95.34 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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4904247
N-[4-(dimethylamino)phenyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 4909113
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-oxochromen-6-yl)butanamide
CID 45495167
N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
CID 16767097
6-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4909778
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
2-[6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanoylamino]benzamide
CID 4905480
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,2,3-benzotriazin-4-one
CID 4595626
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575529

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide (CID 4975940) is N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is O=C(CCCCCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
The InChIKey is DUBZXSIMBRGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(21-14-9-10-17-18(12-14)28-13-27-17)8-2-1-5-11-24-20(26)15-6-3-4-7-16(15)22-23-24/h3-4,6-7,9-10,12H,1-2,5,8,11,13H2,(H,21,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide?
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide has a molecular weight of 380.40 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide is sourced from PubChem (CID 4975940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).