N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide

C25H26N6O4 — CID 41388055

IUPACN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Cc1ccccc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O4/c1-3-29-16-26-23-22(29)24(34)31(25(35)30(23)14-18-10-5-4-6-11-18)15-21(33)28-27-20(32)13-19-12-8-7-9-17(19)2/h4-12,16H,3,13-15H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQNXICRNIWAMRPW-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.13
Rot. Bonds7

About N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide (PubChem CID 41388055) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide.

Molecular Properties

Compound NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
PubChem CID41388055
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide
SMILESCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Cc1ccccc1C)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N6O4/c1-3-29-16-26-23-22(29)24(34)31(25(35)30(23)14-18-10-5-4-6-11-18)15-21(33)28-27-20(32)13-19-12-8-7-9-17(19)2/h4-12,16H,3,13-15H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyQNXICRNIWAMRPW-UHFFFAOYSA-N
XLogP1.13
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]cyclopropanecarbohydrazide
CID 41388019
1-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]-3-(2-methoxyphenyl)urea
CID 25478228
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-fluorobenzohydrazide
CID 41388020
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]quinoline-2-carbohydrazide
CID 41388014
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
3-benzyl-7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione
CID 17471379
2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 24512792
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 124831280
N-[(2R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetamide
CID 124831830

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide?
The IUPAC name of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide (CID 41388055) is N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide.
What is the SMILES notation for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide?
The canonical SMILES for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide is CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Cc1ccccc1C)c(=O)n2Cc1ccccc1.
What is the InChIKey of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide?
The InChIKey is QNXICRNIWAMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-3-29-16-26-23-22(29)24(34)31(25(35)30(23)14-18-10-5-4-6-11-18)15-21(33)28-27-20(32)13-19-12-8-7-9-17(19)2/h4-12,16H,3,13-15H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide?
N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide has a molecular weight of 474.52 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]-2-(2-methylphenyl)acetohydrazide is sourced from PubChem (CID 41388055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).