2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide

C21H21N3O6 — CID 22429491

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O6/c1-28-9-8-22-19(25)12-23-16-5-3-2-4-15(16)20(26)24(21(23)27)11-14-6-7-17-18(10-14)30-13-29-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)
InChIKeyIUDPQXQONYDKIM-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.70
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 22429491) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID22429491
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21
InChIInChI=1S/C21H21N3O6/c1-28-9-8-22-19(25)12-23-16-5-3-2-4-15(16)20(26)24(21(23)27)11-14-6-7-17-18(10-14)30-13-29-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)
InChIKeyIUDPQXQONYDKIM-UHFFFAOYSA-N
XLogP0.70
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046822
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429531
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 27557424
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989362
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
CID 46247393
2-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-N-(2-methoxyethyl)acetamide
CID 27371130
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)acetamide
CID 53001024
2-[4-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762552
3-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazoline-7-carboxamide
CID 15989537

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide (CID 22429491) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is IUDPQXQONYDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-9-8-22-19(25)12-23-16-5-3-2-4-15(16)20(26)24(21(23)27)11-14-6-7-17-18(10-14)30-13-29-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,25).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 411.41 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 22429491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).