2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide

C23H23N5O5 — CID 26242408

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)cc2)cc1
InChIInChI=1S/C23H23N5O5/c1-4-32-16-9-11-18(12-10-16)33-17-7-5-15(6-8-17)25-19(29)13-28-22(30)20-21(24-14-26(20)2)27(3)23(28)31/h5-12,14H,4,13H2,1-3H3,(H,25,29)
InChIKeyNTGCKDIURACZFS-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.26
Rot. Bonds7

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide (PubChem CID 26242408) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
PubChem CID26242408
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
SMILESCCOc1ccc(Oc2ccc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)cc2)cc1
InChIInChI=1S/C23H23N5O5/c1-4-32-16-9-11-18(12-10-16)33-17-7-5-15(6-8-17)25-19(29)13-28-22(30)20-21(24-14-26(20)2)27(3)23(28)31/h5-12,14H,4,13H2,1-3H3,(H,25,29)
InChIKeyNTGCKDIURACZFS-UHFFFAOYSA-N
XLogP2.26
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-(4-ethoxyphenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116306
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)acetamide
CID 55958739
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-4-methylphenyl]-2-methylpropanamide
CID 55708502
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55804680
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55580459

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide (CID 26242408) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide is CCOc1ccc(Oc2ccc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)cc2)cc1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
The InChIKey is NTGCKDIURACZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-4-32-16-9-11-18(12-10-16)33-17-7-5-15(6-8-17)25-19(29)13-28-22(30)20-21(24-14-26(20)2)27(3)23(28)31/h5-12,14H,4,13H2,1-3H3,(H,25,29).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide has a molecular weight of 449.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide is sourced from PubChem (CID 26242408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).