2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C25H35N7O3 — CID 55411091

IUPAC2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)Nc3ccccc3CC)CC1)n2C
InChIInChI=1S/C25H35N7O3/c1-4-6-11-32-23-22(24(34)28-25(32)35)29(3)20(27-23)16-30-12-14-31(15-13-30)17-21(33)26-19-10-8-7-9-18(19)5-2/h7-10H,4-6,11-17H2,1-3H3,(H,26,33)(H,28,34,35)
InChIKeyIWQYSBOOTFNFME-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.54
Rot. Bonds9

About 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 55411091) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID55411091
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)Nc3ccccc3CC)CC1)n2C
InChIInChI=1S/C25H35N7O3/c1-4-6-11-32-23-22(24(34)28-25(32)35)29(3)20(27-23)16-30-12-14-31(15-13-30)17-21(33)26-19-10-8-7-9-18(19)5-2/h7-10H,4-6,11-17H2,1-3H3,(H,26,33)(H,28,34,35)
InChIKeyIWQYSBOOTFNFME-UHFFFAOYSA-N
XLogP1.54
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide with MolForge

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Related Compounds

2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55842336
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55837660
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 47010944

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 55411091) is 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(CC(=O)Nc3ccccc3CC)CC1)n2C.
What is the InChIKey of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is IWQYSBOOTFNFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-4-6-11-32-23-22(24(34)28-25(32)35)29(3)20(27-23)16-30-12-14-31(15-13-30)17-21(33)26-19-10-8-7-9-18(19)5-2/h7-10H,4-6,11-17H2,1-3H3,(H,26,33)(H,28,34,35).
What are the key properties of 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 481.60 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 55411091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).