3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide

C18H21N5O2 — CID 139845056

IUPAC3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide
SMILESCCc1nc2cnc(Oc3cccc(C(=O)N(C)C)c3)nc2n1CC
InChIInChI=1S/C18H21N5O2/c1-5-15-20-14-11-19-18(21-16(14)23(15)6-2)25-13-9-7-8-12(10-13)17(24)22(3)4/h7-11H,5-6H2,1-4H3
InChIKeyAQGQCHWOEDFBOQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.90
Rot. Bonds5

About 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide

3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide (PubChem CID 139845056) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide
PubChem CID139845056
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide
SMILESCCc1nc2cnc(Oc3cccc(C(=O)N(C)C)c3)nc2n1CC
InChIInChI=1S/C18H21N5O2/c1-5-15-20-14-11-19-18(21-16(14)23(15)6-2)25-13-9-7-8-12(10-13)17(24)22(3)4/h7-11H,5-6H2,1-4H3
InChIKeyAQGQCHWOEDFBOQ-UHFFFAOYSA-N
XLogP2.90
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide?
The IUPAC name of 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide (CID 139845056) is 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide is CCc1nc2cnc(Oc3cccc(C(=O)N(C)C)c3)nc2n1CC.
What is the InChIKey of 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide?
The InChIKey is AQGQCHWOEDFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-5-15-20-14-11-19-18(21-16(14)23(15)6-2)25-13-9-7-8-12(10-13)17(24)22(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide?
3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide has a molecular weight of 339.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,9-diethylpurin-2-yl)oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 139845056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).