3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide

C24H33N5O3 — CID 43025464

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(CC)c1ccccc1)n2CC(C)C
InChIInChI=1S/C24H33N5O3/c1-5-7-15-28-22-21(23(31)26-24(28)32)29(16-17(3)4)19(25-22)13-14-20(30)27(6-2)18-11-9-8-10-12-18/h8-12,17H,5-7,13-16H2,1-4H3,(H,26,31,32)
InChIKeyPWXQGDYMTACJKM-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.33
Rot. Bonds10

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide (PubChem CID 43025464) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
PubChem CID43025464
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(CC)c1ccccc1)n2CC(C)C
InChIInChI=1S/C24H33N5O3/c1-5-7-15-28-22-21(23(31)26-24(28)32)29(16-17(3)4)19(25-22)13-14-20(30)27(6-2)18-11-9-8-10-12-18/h8-12,17H,5-7,13-16H2,1-4H3,(H,26,31,32)
InChIKeyPWXQGDYMTACJKM-UHFFFAOYSA-N
XLogP3.33
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-butyl-7-(2-methylpropyl)-8-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]purine-2,6-dione
CID 27671650
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)propanamide
CID 46598720
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(furan-2-ylmethyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55452774
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
CID 35824765
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide (CID 43025464) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(CC)c1ccccc1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide?
The InChIKey is PWXQGDYMTACJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-7-15-28-22-21(23(31)26-24(28)32)29(16-17(3)4)19(25-22)13-14-20(30)27(6-2)18-11-9-8-10-12-18/h8-12,17H,5-7,13-16H2,1-4H3,(H,26,31,32).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide has a molecular weight of 439.56 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide is sourced from PubChem (CID 43025464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).