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

C26H29N5O4 — CID 23928161

IUPACN-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(ONC(=O)Cc4ccc(C)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-14-30-24-22(25(33)31(15-5-2)26(30)34)27-23(28-24)19-10-12-20(13-11-19)35-29-21(32)16-18-8-6-17(3)7-9-18/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyWURAOJDIOGQHOQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.33
Rot. Bonds9

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

N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide (PubChem CID 23928161) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
PubChem CID23928161
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(ONC(=O)Cc4ccc(C)cc4)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N5O4/c1-4-14-30-24-22(25(33)31(15-5-2)26(30)34)27-23(28-24)19-10-12-20(13-11-19)35-29-21(32)16-18-8-6-17(3)7-9-18/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyWURAOJDIOGQHOQ-UHFFFAOYSA-N
XLogP3.33
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide (CID 23928161) is N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(ONC(=O)Cc4ccc(C)cc4)cc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide?
The InChIKey is WURAOJDIOGQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-14-30-24-22(25(33)31(15-5-2)26(30)34)27-23(28-24)19-10-12-20(13-11-19)35-29-21(32)16-18-8-6-17(3)7-9-18/h6-13H,4-5,14-16H2,1-3H3,(H,27,28)(H,29,32).
What are the key properties of N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide?
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide has a molecular weight of 475.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 23928161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).