N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide

C20H19N3O4 — CID 2409944

IUPACN-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-2-3-10-23-20(25)15-7-5-4-6-14(15)18(22-23)19(24)21-13-8-9-16-17(11-13)27-12-26-16/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
InChIKeyKHTJEUQKZCFMNL-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.18
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide (PubChem CID 2409944) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
PubChem CID2409944
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C20H19N3O4/c1-2-3-10-23-20(25)15-7-5-4-6-14(15)18(22-23)19(24)21-13-8-9-16-17(11-13)27-12-26-16/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
InChIKeyKHTJEUQKZCFMNL-UHFFFAOYSA-N
XLogP3.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2221614
N-Benzo[1,3]dioxol-5-yl-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9627967
N-(1,3-benzodioxol-5-yl)-2-methylbenzamide
CID 652863
N-(3,4-dimethoxyphenyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 3236167
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572
N-(1,3-benzodioxol-5-yl)-6-carbamimidoylnaphthalene-2-carboxamide
CID 21707157
N-(1,3-benzodioxol-5-yl)-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 2704586
N-(1,3-benzodioxol-5-yl)-3-[(2-methyl-1-oxopropyl)amino]benzamide
CID 649011
N-1,3-benzodioxol-5-yl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 756038
N-(1,3-benzodioxol-5-yl)-1,3-dioxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 1251466

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide (CID 2409944) is N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide?
The InChIKey is KHTJEUQKZCFMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-3-10-23-20(25)15-7-5-4-6-14(15)18(22-23)19(24)21-13-8-9-16-17(11-13)27-12-26-16/h4-9,11H,2-3,10,12H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-butyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).