[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride

C22H31ClN6O5 — CID 110180993

IUPAC[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
SMILESCC(=O)Nc1ccc(OCC(O)C[NH2+]CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-]
InChIInChI=1S/C22H30N6O5.ClH/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);1H
InChIKeyJGFCWXWTTTXHPC-UHFFFAOYSA-N
MW494.98 g/mol
LogP-3.82
Rot. Bonds11

About [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride

[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride (PubChem CID 110180993) has the molecular formula C22H31ClN6O5 and a molecular weight of 494.98 g/mol. Its IUPAC name is [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride.

Molecular Properties

Compound Name[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
PubChem CID110180993
Molecular FormulaC22H31ClN6O5
Molecular Weight494.98 g/mol
Exact Mass494.20
IUPAC Name[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride
SMILESCC(=O)Nc1ccc(OCC(O)C[NH2+]CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-]
InChIInChI=1S/C22H30N6O5.ClH/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);1H
InChIKeyJGFCWXWTTTXHPC-UHFFFAOYSA-N
XLogP-3.82
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 5-3.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
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
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride?
The IUPAC name of [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride (CID 110180993) is [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride.
What is the SMILES notation for [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride?
The canonical SMILES for [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride is CC(=O)Nc1ccc(OCC(O)C[NH2+]CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.[Cl-].
What is the InChIKey of [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride?
The InChIKey is JGFCWXWTTTXHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5.ClH/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);1H.
What are the key properties of [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride?
[3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride has a molecular weight of 494.98 g/mol, XLogP of -3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetamidophenoxy)-2-hydroxypropyl]-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]azanium chloride is sourced from PubChem (CID 110180993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).