N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide

C23H39N5O3 — CID 35824765

IUPACN-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
SMILESCCCCCn1c(CCC(=O)N(CC)CCCC)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H39N5O3/c1-5-9-12-17-27-18(13-14-19(29)26(8-4)15-10-6-2)24-21-20(27)22(30)25-23(31)28(21)16-11-7-3/h5-17H2,1-4H3,(H,25,30,31)
InChIKeyOPNIZERUBBSADV-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.46
Rot. Bonds14

About N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide

N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide (PubChem CID 35824765) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
PubChem CID35824765
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC NameN-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide
SMILESCCCCCn1c(CCC(=O)N(CC)CCCC)nc2c1c(=O)[nH]c(=O)n2CCCC
InChIInChI=1S/C23H39N5O3/c1-5-9-12-17-27-18(13-14-19(29)26(8-4)15-10-6-2)24-21-20(27)22(30)25-23(31)28(21)16-11-7-3/h5-17H2,1-4H3,(H,25,30,31)
InChIKeyOPNIZERUBBSADV-UHFFFAOYSA-N
XLogP3.46
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7-butyl-2,6-dioxo-3-propylpurin-8-yl)propanoate
CID 7024303
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclohexylmethyl)-N-methylpropanamide
CID 43057444
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(4-methylcyclohexyl)propanamide
CID 42997489
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(dicyclopropylmethyl)propanamide
CID 30263752
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(cyclopentylmethyl)propanamide
CID 43067680
3-butyl-8-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 43059045
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
3-butyl-8-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-7-pentylpurine-2,6-dione
CID 32612261
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2-methoxyphenyl)propanamide
CID 26914779
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide?
The IUPAC name of N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide (CID 35824765) is N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide.
What is the SMILES notation for N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide?
The canonical SMILES for N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide is CCCCCn1c(CCC(=O)N(CC)CCCC)nc2c1c(=O)[nH]c(=O)n2CCCC.
What is the InChIKey of N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide?
The InChIKey is OPNIZERUBBSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-5-9-12-17-27-18(13-14-19(29)26(8-4)15-10-6-2)24-21-20(27)22(30)25-23(31)28(21)16-11-7-3/h5-17H2,1-4H3,(H,25,30,31).
What are the key properties of N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide?
N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide has a molecular weight of 433.60 g/mol, XLogP of 3.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-ethylpropanamide is sourced from PubChem (CID 35824765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).