2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide

C26H29N5O4 — CID 10648228

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-15-30-24-22(25(33)31(16-5-2)26(30)34)27-23(28-24)18-11-13-20(14-12-18)35-17-21(32)29(3)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,28)
InChIKeyCXSDMMRBXDIDBH-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.42
Rot. Bonds9

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide (PubChem CID 10648228) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide
PubChem CID10648228
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-15-30-24-22(25(33)31(16-5-2)26(30)34)27-23(28-24)18-11-13-20(14-12-18)35-17-21(32)29(3)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,28)
InChIKeyCXSDMMRBXDIDBH-UHFFFAOYSA-N
XLogP3.42
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

Xanthine amine congener
CID 5697
Mrs-1754
CID 6603931
Mrs-1706
CID 5139184
BW A522
CID 163889
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 724128
N-[2-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)ethyl]-2-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)phenoxy]acetamide
CID 145977111
8-(4-Methoxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 10085373
8-[4-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66899873
Xanthine, 8-[4-(ethoxycarbonyl)methoxyphenyl]-1,3-dipropyl-
CID 634414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide (CID 10648228) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(C)c4ccccc4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide?
The InChIKey is CXSDMMRBXDIDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-15-30-24-22(25(33)31(16-5-2)26(30)34)27-23(28-24)18-11-13-20(14-12-18)35-17-21(32)29(3)19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide has a molecular weight of 475.55 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 10648228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).