2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide

C24H31N5O4 — CID 24514647

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NC1CCC(C)CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H31N5O4/c1-17-8-10-19(11-9-17)26-20(30)15-29-23(31)21-22(25-16-27(21)12-13-33-2)28(24(29)32)14-18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H,26,30)
InChIKeyMYGYLTYFCXXCLI-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.75
Rot. Bonds8

About 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 24514647) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
PubChem CID24514647
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)NC1CCC(C)CC1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H31N5O4/c1-17-8-10-19(11-9-17)26-20(30)15-29-23(31)21-22(25-16-27(21)12-13-33-2)28(24(29)32)14-18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H,26,30)
InChIKeyMYGYLTYFCXXCLI-UHFFFAOYSA-N
XLogP1.75
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide (CID 24514647) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide is COCCn1cnc2c1c(=O)n(CC(=O)NC1CCC(C)CC1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is MYGYLTYFCXXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-17-8-10-19(11-9-17)26-20(30)15-29-23(31)21-22(25-16-27(21)12-13-33-2)28(24(29)32)14-18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 453.54 g/mol, XLogP of 1.75, 8 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-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 24514647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).