N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

C24H25N5O3 — CID 17399179

IUPACN-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c1-3-27-17-25-22-21(27)23(31)29(24(32)28(22)15-19-12-8-5-9-13-19)16-20(30)26(2)14-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3
InChIKeyVUANJSKLJQNEOB-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.09
Rot. Bonds7

About N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (PubChem CID 17399179) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
PubChem CID17399179
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC NameN-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C24H25N5O3/c1-3-27-17-25-22-21(27)23(31)29(24(32)28(22)15-19-12-8-5-9-13-19)16-20(30)26(2)14-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3
InChIKeyVUANJSKLJQNEOB-UHFFFAOYSA-N
XLogP2.09
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 38036264
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
N-[(4-bromo-2,6-dimethylphenyl)methyl]-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 166347714
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
CID 41388055
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
3-benzyl-1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-7-ethylpurine-2,6-dione
CID 3960230
3-benzyl-1-[(4-tert-butylphenyl)methyl]-7-ethylpurine-2,6-dione
CID 3442382
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24572592

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The IUPAC name of N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (CID 17399179) is N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The canonical SMILES for N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is CCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The InChIKey is VUANJSKLJQNEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-3-27-17-25-22-21(27)23(31)29(24(32)28(22)15-19-12-8-5-9-13-19)16-20(30)26(2)14-18-10-6-4-7-11-18/h4-13,17H,3,14-16H2,1-2H3.
What are the key properties of N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide has a molecular weight of 431.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is sourced from PubChem (CID 17399179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).