N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C19H21N5O5 — CID 4785365

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCc2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C19H21N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-6-5-12-3-4-13-14(9-12)29-8-7-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25)
InChIKeyZLSXHKDCVUARDI-UHFFFAOYSA-N
MW399.41 g/mol
LogP-0.44
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 4785365) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID4785365
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NCCc2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C19H21N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-6-5-12-3-4-13-14(9-12)29-8-7-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25)
InChIKeyZLSXHKDCVUARDI-UHFFFAOYSA-N
XLogP-0.44
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16534981
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 16599567
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3126535
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
N-[3-(diethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844053
7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 112796804
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
CID 122277346
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]acetamide
CID 16601381
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 4785365) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCc2ccc3c(c2)OCCO3)n(C)c1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is ZLSXHKDCVUARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-22-17-16(18(26)23(2)19(22)27)24(11-21-17)10-15(25)20-6-5-12-3-4-13-14(9-12)29-8-7-28-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 399.41 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 4785365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).