N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

C20H22N4O3 — CID 91908627

IUPACN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C20H22N4O3/c1-3-27-15-8-6-14(7-9-15)21-18(25)12-24-13(2)11-16-19(24)20(26)23-10-4-5-17(23)22-16/h6-9,11H,3-5,10,12H2,1-2H3,(H,21,25)
InChIKeyWFEQRWSURLQNHJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.49
Rot. Bonds5

About N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide

N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908627) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908627
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1
InChIInChI=1S/C20H22N4O3/c1-3-27-15-8-6-14(7-9-15)21-18(25)12-24-13(2)11-16-19(24)20(26)23-10-4-5-17(23)22-16/h6-9,11H,3-5,10,12H2,1-2H3,(H,21,25)
InChIKeyWFEQRWSURLQNHJ-UHFFFAOYSA-N
XLogP2.49
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide (CID 91908627) is N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is CCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCC4)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is WFEQRWSURLQNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-27-15-8-6-14(7-9-15)21-18(25)12-24-13(2)11-16-19(24)20(26)23-10-4-5-17(23)22-16/h6-9,11H,3-5,10,12H2,1-2H3,(H,21,25).
What are the key properties of N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide?
N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).