[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C25H25N5O6 — CID 16525649

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C25H25N5O6/c1-4-35-18-13-9-8-12-17(18)27-23(32)21(16-10-6-5-7-11-16)36-19(31)14-30-15-26-22-20(30)24(33)29(3)25(34)28(22)2/h5-13,15,21H,4,14H2,1-3H3,(H,27,32)
InChIKeyNJTXCIHCASCBRH-UHFFFAOYSA-N
MW491.50 g/mol
LogP1.76
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 16525649) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID16525649
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C25H25N5O6/c1-4-35-18-13-9-8-12-17(18)27-23(32)21(16-10-6-5-7-11-16)36-19(31)14-30-15-26-22-20(30)24(33)29(3)25(34)28(22)2/h5-13,15,21H,4,14H2,1-3H3,(H,27,32)
InChIKeyNJTXCIHCASCBRH-UHFFFAOYSA-N
XLogP1.76
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Related Compounds

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 40792378
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42964044
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 46648789
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 1250074
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525702
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(furan-2-carbonylamino)acetate
CID 46791499
[2-oxo-2-(2-phenylanilino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23991166

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 16525649) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCOc1ccccc1NC(=O)C(OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is NJTXCIHCASCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-4-35-18-13-9-8-12-17(18)27-23(32)21(16-10-6-5-7-11-16)36-19(31)14-30-15-26-22-20(30)24(33)29(3)25(34)28(22)2/h5-13,15,21H,4,14H2,1-3H3,(H,27,32).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 491.50 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 16525649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).