N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

C23H21N5O6 — CID 55804680

IUPACN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(COc3ccc4c(c3)OCO4)c1)c(=O)n2C
InChIInChI=1S/C23H21N5O6/c1-26-12-24-21-20(26)22(30)28(23(31)27(21)2)10-19(29)25-15-5-3-4-14(8-15)11-32-16-6-7-17-18(9-16)34-13-33-17/h3-9,12H,10-11,13H2,1-2H3,(H,25,29)
InChIKeyOSFGJNBAKNTZTP-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.38
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide

N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (PubChem CID 55804680) has the molecular formula C23H21N5O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
PubChem CID55804680
Molecular FormulaC23H21N5O6
Molecular Weight463.45 g/mol
Exact Mass463.15
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(COc3ccc4c(c3)OCO4)c1)c(=O)n2C
InChIInChI=1S/C23H21N5O6/c1-26-12-24-21-20(26)22(30)28(23(31)27(21)2)10-19(29)25-15-5-3-4-14(8-15)11-32-16-6-7-17-18(9-16)34-13-33-17/h3-9,12H,10-11,13H2,1-2H3,(H,25,29)
InChIKeyOSFGJNBAKNTZTP-UHFFFAOYSA-N
XLogP1.38
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55804995
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420
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-(3,5-dimethylphenyl)acetamide
CID 26696316
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 55804996
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide (CID 55804680) is N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(COc3ccc4c(c3)OCO4)c1)c(=O)n2C.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
The InChIKey is OSFGJNBAKNTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O6/c1-26-12-24-21-20(26)22(30)28(23(31)27(21)2)10-19(29)25-15-5-3-4-14(8-15)11-32-16-6-7-17-18(9-16)34-13-33-17/h3-9,12H,10-11,13H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide?
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide has a molecular weight of 463.45 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide is sourced from PubChem (CID 55804680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).