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

C25H36N6O4 — CID 110171671

IUPACN-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN(CC)CC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H36N6O4/c1-5-14-30-23-21(24(33)31(15-6-2)25(30)34)27-22(28-23)18-9-11-19(12-10-18)35-17-20(32)26-13-16-29(7-3)8-4/h9-12H,5-8,13-17H2,1-4H3,(H,26,32)(H,27,28)
InChIKeyWQKVVIMNVZFVFW-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.21
Rot. Bonds13

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

N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (PubChem CID 110171671) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
PubChem CID110171671
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC NameN-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN(CC)CC)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C25H36N6O4/c1-5-14-30-23-21(24(33)31(15-6-2)25(30)34)27-22(28-23)18-9-11-19(12-10-18)35-17-20(32)26-13-16-29(7-3)8-4/h9-12H,5-8,13-17H2,1-4H3,(H,26,32)(H,27,28)
InChIKeyWQKVVIMNVZFVFW-UHFFFAOYSA-N
XLogP2.21
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 15704365
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
CID 100985617
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]pentanamide
CID 100985618
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
2-[[2-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 10372990
N-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-2-(4-methylphenyl)acetamide
CID 23928161
N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 57346994
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
N-[(3S)-1-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]-2,5-dioxopyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 100941473
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (CID 110171671) is N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN(CC)CC)cc3)nc2n(CCC)c1=O.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?
The InChIKey is WQKVVIMNVZFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-5-14-30-23-21(24(33)31(15-6-2)25(30)34)27-22(28-23)18-9-11-19(12-10-18)35-17-20(32)26-13-16-29(7-3)8-4/h9-12H,5-8,13-17H2,1-4H3,(H,26,32)(H,27,28).
What are the key properties of N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?
N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide has a molecular weight of 484.60 g/mol, XLogP of 2.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is sourced from PubChem (CID 110171671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).