2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide

C24H24ClN5O4 — CID 3365441

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-34-12-11-28-16-27-22-21(28)23(32)30(24(33)29(22)14-17-7-3-2-4-8-17)15-20(31)26-13-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3,(H,26,31)
InChIKeyOYUIHPSZBSOXAB-UHFFFAOYSA-N
MW481.94 g/mol
LogP2.02
Rot. Bonds9

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 3365441) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID3365441
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H24ClN5O4/c1-34-12-11-28-16-27-22-21(28)23(32)30(24(33)29(22)14-17-7-3-2-4-8-17)15-20(31)26-13-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3,(H,26,31)
InChIKeyOYUIHPSZBSOXAB-UHFFFAOYSA-N
XLogP2.02
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 24667191
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 4014759
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
CID 24629009
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4040421
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 26643088
2-[[2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetyl]amino]-2-phenylacetamide
CID 55486309
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 24514647

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide (CID 3365441) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is COCCn1cnc2c1c(=O)n(CC(=O)NCc1ccccc1Cl)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is OYUIHPSZBSOXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-34-12-11-28-16-27-22-21(28)23(32)30(24(33)29(22)14-17-7-3-2-4-8-17)15-20(31)26-13-18-9-5-6-10-19(18)25/h2-10,16H,11-15H2,1H3,(H,26,31).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 481.94 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 3365441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).