4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide

C23H22N6O4 — CID 4666333

IUPAC4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O4/c1-2-27-14-25-21-19(27)22(32)29(23(33)28(21)12-15-6-4-3-5-7-15)13-18(30)26-17-10-8-16(9-11-17)20(24)31/h3-11,14H,2,12-13H2,1H3,(H2,24,31)(H,26,30)
InChIKeyUYFZODGSJBWVJW-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.17
Rot. Bonds7

About 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide

4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide (PubChem CID 4666333) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide
PubChem CID4666333
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H22N6O4/c1-2-27-14-25-21-19(27)22(32)29(23(33)28(21)12-15-6-4-3-5-7-15)13-18(30)26-17-10-8-16(9-11-17)20(24)31/h3-11,14H,2,12-13H2,1H3,(H2,24,31)(H,26,30)
InChIKeyUYFZODGSJBWVJW-UHFFFAOYSA-N
XLogP1.17
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide (CID 4666333) is 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide is CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C(N)=O)cc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide?
The InChIKey is UYFZODGSJBWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-2-27-14-25-21-19(27)22(32)29(23(33)28(21)12-15-6-4-3-5-7-15)13-18(30)26-17-10-8-16(9-11-17)20(24)31/h3-11,14H,2,12-13H2,1H3,(H2,24,31)(H,26,30).
What are the key properties of 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide?
4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide has a molecular weight of 446.47 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 4666333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).