2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide

C25H35N5O3 — CID 42971291

IUPAC2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)NC(C)CCc1ccccc1)c(=O)n2CCCC
InChIInChI=1S/C25H35N5O3/c1-4-6-15-28-18-26-23-22(28)24(32)30(25(33)29(23)16-7-5-2)17-21(31)27-19(3)13-14-20-11-9-8-10-12-20/h8-12,18-19H,4-7,13-17H2,1-3H3,(H,27,31)
InChIKeyXBMXPKMYFQJPJT-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.10
Rot. Bonds12

About 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 42971291) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
PubChem CID42971291
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)NC(C)CCc1ccccc1)c(=O)n2CCCC
InChIInChI=1S/C25H35N5O3/c1-4-6-15-28-18-26-23-22(28)24(32)30(25(33)29(23)16-7-5-2)17-21(31)27-19(3)13-14-20-11-9-8-10-12-20/h8-12,18-19H,4-7,13-17H2,1-3H3,(H,27,31)
InChIKeyXBMXPKMYFQJPJT-UHFFFAOYSA-N
XLogP3.10
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 29434995
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
CID 9116330
2-(4-methyl-2,3-dioxopyrido[2,3-b]pyrazin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 53001038
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7450507
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide
CID 24572611

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide (CID 42971291) is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)NC(C)CCc1ccccc1)c(=O)n2CCCC.
What is the InChIKey of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is XBMXPKMYFQJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-4-6-15-28-18-26-23-22(28)24(32)30(25(33)29(23)16-7-5-2)17-21(31)27-19(3)13-14-20-11-9-8-10-12-20/h8-12,18-19H,4-7,13-17H2,1-3H3,(H,27,31).
What are the key properties of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide?
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 453.59 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 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-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 42971291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).