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

C24H33N5O5 — CID 24629009

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCCCOCC(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H33N5O5/c1-18(2)16-34-12-7-10-25-20(30)15-29-23(31)21-22(26-17-27(21)11-13-33-3)28(24(29)32)14-19-8-5-4-6-9-19/h4-6,8-9,17-18H,7,10-16H2,1-3H3,(H,25,30)
InChIKeyKIESZDQKYHUNKJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.23
Rot. Bonds13

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

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide (PubChem CID 24629009) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
PubChem CID24629009
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NCCCOCC(C)C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H33N5O5/c1-18(2)16-34-12-7-10-25-20(30)15-29-23(31)21-22(26-17-27(21)11-13-33-3)28(24(29)32)14-19-8-5-4-6-9-19/h4-6,8-9,17-18H,7,10-16H2,1-3H3,(H,25,30)
InChIKeyKIESZDQKYHUNKJ-UHFFFAOYSA-N
XLogP1.23
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2-methylphenyl)ethyl]acetamide
CID 24512792
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-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3577760
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 3365441
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3-phenylprop-2-ynyl)acetamide
CID 55510124
[2-(2-methylpropylamino)-2-oxoethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 42974382
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-fluorophenyl)acetamide
CID 3933075
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 24514647
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-(3,5-dimethoxyphenyl)acetamide
CID 4040421

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide (CID 24629009) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide is COCCn1cnc2c1c(=O)n(CC(=O)NCCCOCC(C)C)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide?
The InChIKey is KIESZDQKYHUNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-18(2)16-34-12-7-10-25-20(30)15-29-23(31)21-22(26-17-27(21)11-13-33-3)28(24(29)32)14-19-8-5-4-6-9-19/h4-6,8-9,17-18H,7,10-16H2,1-3H3,(H,25,30).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 1.23, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide is sourced from PubChem (CID 24629009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).