N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide

C22H21N5O3 — CID 39904062

IUPACN-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c1-3-26-18-20(24-19(26)16-9-11-17(12-10-16)23-14(2)28)27(22(30)25-21(18)29)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,28)(H,25,29,30)
InChIKeyHKPYHQNIQOWJQL-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.58
Rot. Bonds5

About N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide

N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide (PubChem CID 39904062) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
PubChem CID39904062
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
SMILESCCn1c(-c2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H21N5O3/c1-3-26-18-20(24-19(26)16-9-11-17(12-10-16)23-14(2)28)27(22(30)25-21(18)29)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,28)(H,25,29,30)
InChIKeyHKPYHQNIQOWJQL-UHFFFAOYSA-N
XLogP2.58
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-benzyl-2,6-dioxo-7-propylpurin-8-yl)benzonitrile
CID 4878838
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-8-(4-ethylphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083552
3-benzyl-8-(4-ethylphenyl)-7-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 41083551
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
CID 148608207
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
CID 3428344
3-benzyl-8-(4-methoxyphenyl)-7-[[(2R)-oxolan-2-yl]methyl]purine-2,6-dione
CID 25341710
4-[3-benzyl-2,6-dioxo-7-[[(2S)-oxolan-2-yl]methyl]purin-8-yl]benzonitrile
CID 41106717
1-benzyl-N-(4-chlorophenyl)-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66495728
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
N-[4-(1-benzylimidazol-2-yl)phenyl]acetamide
CID 82559363

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The IUPAC name of N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide (CID 39904062) is N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide is CCn1c(-c2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
The InChIKey is HKPYHQNIQOWJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-3-26-18-20(24-19(26)16-9-11-17(12-10-16)23-14(2)28)27(22(30)25-21(18)29)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,28)(H,25,29,30).
What are the key properties of N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide?
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide is sourced from PubChem (CID 39904062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).