[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C21H23N5O7 — CID 167782250

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCCOC(=O)CN(C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H23N5O7/c1-4-32-16(28)10-25(14-8-6-5-7-9-14)15(27)12-33-17(29)11-26-20(30)18-19(22-13-23(18)2)24(3)21(26)31/h5-9,13H,4,10-12H2,1-3H3
InChIKeyGMMHONLBDDRFFI-UHFFFAOYSA-N
MW457.44 g/mol
LogP-0.43
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 167782250) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
PubChem CID167782250
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCCOC(=O)CN(C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C21H23N5O7/c1-4-32-16(28)10-25(14-8-6-5-7-9-14)15(27)12-33-17(29)11-26-20(30)18-19(22-13-23(18)2)24(3)21(26)31/h5-9,13H,4,10-12H2,1-3H3
InChIKeyGMMHONLBDDRFFI-UHFFFAOYSA-N
XLogP-0.43
TPSA134.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78764624
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 9115745
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2,5-dimethylphenyl)-N-ethylacetamide
CID 55592365
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979636
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17412450
N-(2-aminoethyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886999
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 55379014
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 167782250) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is CCOC(=O)CN(C(=O)COC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is GMMHONLBDDRFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O7/c1-4-32-16(28)10-25(14-8-6-5-7-9-14)15(27)12-33-17(29)11-26-20(30)18-19(22-13-23(18)2)24(3)21(26)31/h5-9,13H,4,10-12H2,1-3H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 457.44 g/mol, XLogP of -0.43, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 167782250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).