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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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]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-[(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-[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-[3-(2-methylpropoxy)propyl]acetamide
CID 24629009
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
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-[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
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830

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).