(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate

C23H29N5O6 — CID 46606135

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CNC(=O)c1ccccc1OCC)n2CC
InChIInChI=1S/C23H29N5O6/c1-4-7-12-28-20-19(22(31)26-23(28)32)27(5-2)17(25-20)14-34-18(29)13-24-21(30)15-10-8-9-11-16(15)33-6-3/h8-11H,4-7,12-14H2,1-3H3,(H,24,30)(H,26,31,32)
InChIKeyRNJLUMOGZHHSHL-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.58
Rot. Bonds11

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate (PubChem CID 46606135) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
PubChem CID46606135
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CNC(=O)c1ccccc1OCC)n2CC
InChIInChI=1S/C23H29N5O6/c1-4-7-12-28-20-19(22(31)26-23(28)32)27(5-2)17(25-20)14-34-18(29)13-24-21(30)15-10-8-9-11-16(15)33-6-3/h8-11H,4-7,12-14H2,1-3H3,(H,24,30)(H,26,31,32)
InChIKeyRNJLUMOGZHHSHL-UHFFFAOYSA-N
XLogP1.58
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
3-butyl-7-ethyl-8-[(2-fluorophenoxy)methyl]purine-2,6-dione
CID 51214746
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(1-butyl-5-sulfamoylbenzimidazol-2-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 43026046
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl N-(2-methoxyphenyl)carbamate
CID 4881060
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 25334695
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate (CID 46606135) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)CNC(=O)c1ccccc1OCC)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
The InChIKey is RNJLUMOGZHHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-4-7-12-28-20-19(22(31)26-23(28)32)27(5-2)17(25-20)14-34-18(29)13-24-21(30)15-10-8-9-11-16(15)33-6-3/h8-11H,4-7,12-14H2,1-3H3,(H,24,30)(H,26,31,32).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate has a molecular weight of 471.51 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate is sourced from PubChem (CID 46606135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).