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

C26H29N5O4 — CID 38036264

IUPAC2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc(C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H29N5O4/c1-19-9-11-21(12-10-19)15-28(2)22(32)17-31-25(33)23-24(27-18-29(23)13-14-35-3)30(26(31)34)16-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyBAOWZGSBWKIBLO-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.02
Rot. Bonds9

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

2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 38036264) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID38036264
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc(C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C26H29N5O4/c1-19-9-11-21(12-10-19)15-28(2)22(32)17-31-25(33)23-24(27-18-29(23)13-14-35-3)30(26(31)34)16-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3
InChIKeyBAOWZGSBWKIBLO-UHFFFAOYSA-N
XLogP2.02
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
CID 24595892
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-(3,5-dimethylphenyl)-N-ethylacetamide
CID 55592969
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3384406
3-benzyl-7-(2-methoxyethyl)-1-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]purine-2,6-dione
CID 3994428
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
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-fluorophenyl)acetamide
CID 3933075
N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 166347714
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide (CID 38036264) is 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide is COCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccc(C)cc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BAOWZGSBWKIBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-19-9-11-21(12-10-19)15-28(2)22(32)17-31-25(33)23-24(27-18-29(23)13-14-35-3)30(26(31)34)16-20-7-5-4-6-8-20/h4-12,18H,13-17H2,1-3H3.
What are the key properties of 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide?
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 475.55 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 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-methyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 38036264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).