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

C24H33N5O3 — CID 24572592

IUPAC2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1C)c(=O)n2CCCC
InChIInChI=1S/C24H33N5O3/c1-5-7-13-27-17-25-22-21(27)23(31)29(24(32)28(22)14-8-6-2)16-20(30)26(4)15-19-12-10-9-11-18(19)3/h9-12,17H,5-8,13-16H2,1-4H3
InChIKeyADOPNHYJIDAOAD-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.93
Rot. Bonds10

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

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 24572592) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
PubChem CID24572592
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1C)c(=O)n2CCCC
InChIInChI=1S/C24H33N5O3/c1-5-7-13-27-17-25-22-21(27)23(31)29(24(32)28(22)14-8-6-2)16-20(30)26(4)15-19-12-10-9-11-18(19)3/h9-12,17H,5-8,13-16H2,1-4H3
InChIKeyADOPNHYJIDAOAD-UHFFFAOYSA-N
XLogP2.93
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide (CID 24572592) is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)N(C)Cc1ccccc1C)c(=O)n2CCCC.
What is the InChIKey of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is ADOPNHYJIDAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-7-13-27-17-25-22-21(27)23(31)29(24(32)28(22)14-8-6-2)16-20(30)26(4)15-19-12-10-9-11-18(19)3/h9-12,17H,5-8,13-16H2,1-4H3.
What are the key properties of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide?
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 24572592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).