N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

C20H19N3O7 — CID 78444230

IUPACN-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1ccc(N2C(=O)NCC(C(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C20H19N3O7/c1-27-14-6-4-12(8-16(14)28-2)23-19(25)13(9-21-20(23)26)18(24)22-11-3-5-15-17(7-11)30-10-29-15/h3-8,13H,9-10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyLWBXBBKZMSXRDP-UHFFFAOYSA-N
MW413.39 g/mol
LogP1.74
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 78444230) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
PubChem CID78444230
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESCOc1ccc(N2C(=O)NCC(C(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIInChI=1S/C20H19N3O7/c1-27-14-6-4-12(8-16(14)28-2)23-19(25)13(9-21-20(23)26)18(24)22-11-3-5-15-17(7-11)30-10-29-15/h3-8,13H,9-10H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyLWBXBBKZMSXRDP-UHFFFAOYSA-N
XLogP1.74
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 73329512
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78450908
N-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 43057084
N-(4-chlorophenyl)-1-(3-methoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
CID 78348288
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
(1R,5S,7R)-3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 131665016
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2572856
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
N'-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2291128

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 78444230) is N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is COc1ccc(N2C(=O)NCC(C(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is LWBXBBKZMSXRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-27-14-6-4-12(8-16(14)28-2)23-19(25)13(9-21-20(23)26)18(24)22-11-3-5-15-17(7-11)30-10-29-15/h3-8,13H,9-10H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 413.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 78444230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).