N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

C19H22ClN5O4 — CID 55898087

IUPACN-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C19H22ClN5O4/c1-22(9-4-10-29-14-7-5-13(20)6-8-14)15(26)11-25-18(27)16-17(21-12-23(16)2)24(3)19(25)28/h5-8,12H,4,9-11H2,1-3H3
InChIKeyIGBHTHBLTCDADY-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.01
Rot. Bonds7

About N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (PubChem CID 55898087) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
PubChem CID55898087
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C19H22ClN5O4/c1-22(9-4-10-29-14-7-5-13(20)6-8-14)15(26)11-25-18(27)16-17(21-12-23(16)2)24(3)19(25)28/h5-8,12H,4,9-11H2,1-3H3
InChIKeyIGBHTHBLTCDADY-UHFFFAOYSA-N
XLogP1.01
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979636
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 17407973
N-[3-(4-chlorophenoxy)propyl]-N,1,3-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 55898353
N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 55360436
3,7-dimethyl-1-[3-[methyl(2-phenoxyethyl)amino]propyl]purine-2,6-dione
CID 86911040
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
N-(2-aminoethyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886999

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (CID 55898087) is N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is CN(CCCOc1ccc(Cl)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The InChIKey is IGBHTHBLTCDADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-22(9-4-10-29-14-7-5-13(20)6-8-14)15(26)11-25-18(27)16-17(21-12-23(16)2)24(3)19(25)28/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide has a molecular weight of 419.87 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is sourced from PubChem (CID 55898087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).