2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide

C24H25N5O3 — CID 112773960

IUPAC2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O3/c1-2-13-25-20(30)16-29-23(31)21-22(26-17-27(21)14-18-9-5-3-6-10-18)28(24(29)32)15-19-11-7-4-8-12-19/h3-12,17H,2,13-16H2,1H3,(H,25,30)
InChIKeyISEHHLJCGPELDB-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.98
Rot. Bonds8

About 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide (PubChem CID 112773960) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
PubChem CID112773960
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
SMILESCCCNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C24H25N5O3/c1-2-13-25-20(30)16-29-23(31)21-22(26-17-27(21)14-18-9-5-3-6-10-18)28(24(29)32)15-19-11-7-4-8-12-19/h3-12,17H,2,13-16H2,1H3,(H,25,30)
InChIKeyISEHHLJCGPELDB-UHFFFAOYSA-N
XLogP1.98
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
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
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 5020978
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[3-(2-methylpropoxy)propyl]acetamide
CID 24629009
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide?
The IUPAC name of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide (CID 112773960) is 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide is CCCNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide?
The InChIKey is ISEHHLJCGPELDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-2-13-25-20(30)16-29-23(31)21-22(26-17-27(21)14-18-9-5-3-6-10-18)28(24(29)32)15-19-11-7-4-8-12-19/h3-12,17H,2,13-16H2,1H3,(H,25,30).
What are the key properties of 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide?
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide has a molecular weight of 431.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide is sourced from PubChem (CID 112773960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).