N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide

C22H30N6O5 — CID 110180994

IUPACN-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)CNCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H30N6O5/c1-15(29)25-16-6-8-18(9-7-16)33-13-17(30)12-23-10-4-5-11-28-14-24-20-19(28)21(31)27(3)22(32)26(20)2/h6-9,14,17,23,30H,4-5,10-13H2,1-3H3,(H,25,29)
InChIKeyWQAZOCXQHHDKJF-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.20
Rot. Bonds11

About N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide

N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 110180994) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID110180994
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC NameN-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)CNCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H30N6O5/c1-15(29)25-16-6-8-18(9-7-16)33-13-17(30)12-23-10-4-5-11-28-14-24-20-19(28)21(31)27(3)22(32)26(20)2/h6-9,14,17,23,30H,4-5,10-13H2,1-3H3,(H,25,29)
InChIKeyWQAZOCXQHHDKJF-UHFFFAOYSA-N
XLogP0.20
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
CID 110180993
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
N-[4-[3-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 100994564
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
N-[4-[3-[1,3-dimethyl-8-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2,6-dioxopurin-7-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 100994572
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide (CID 110180994) is N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC(O)CNCCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is WQAZOCXQHHDKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-15(29)25-16-6-8-18(9-7-16)33-13-17(30)12-23-10-4-5-11-28-14-24-20-19(28)21(31)27(3)22(32)26(20)2/h6-9,14,17,23,30H,4-5,10-13H2,1-3H3,(H,25,29).
What are the key properties of N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 458.52 g/mol, XLogP of 0.20, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 110180994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).