[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate

C21H19N3O7 — CID 18205111

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)NCC1COc2ccccc2O1
InChIInChI=1S/C21H19N3O7/c25-18(22-9-13-11-29-16-7-3-4-8-17(16)31-13)12-30-19(26)10-24-15-6-2-1-5-14(15)20(27)23-21(24)28/h1-8,13H,9-12H2,(H,22,25)(H,23,27,28)
InChIKeyYMWHUBDSOZSFPW-UHFFFAOYSA-N
MW425.40 g/mol
LogP0.19
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate (PubChem CID 18205111) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
PubChem CID18205111
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate
SMILESO=C(COC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)NCC1COc2ccccc2O1
InChIInChI=1S/C21H19N3O7/c25-18(22-9-13-11-29-16-7-3-4-8-17(16)31-13)12-30-19(26)10-24-15-6-2-1-5-14(15)20(27)23-21(24)28/h1-8,13H,9-12H2,(H,22,25)(H,23,27,28)
InChIKeyYMWHUBDSOZSFPW-UHFFFAOYSA-N
XLogP0.19
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7433120
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 51393482
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5185790
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6938717
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 43023438
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 2450411
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7434452
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7432898
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41145000
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate (CID 18205111) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate is O=C(COC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?
The InChIKey is YMWHUBDSOZSFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c25-18(22-9-13-11-29-16-7-3-4-8-17(16)31-13)12-30-19(26)10-24-15-6-2-1-5-14(15)20(27)23-21(24)28/h1-8,13H,9-12H2,(H,22,25)(H,23,27,28).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate has a molecular weight of 425.40 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-(2,4-dioxoquinazolin-1-yl)acetate is sourced from PubChem (CID 18205111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).