N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

C22H26N4O3 — CID 91908729

IUPACN-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccccc1NC(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3
InChIInChI=1S/C22H26N4O3/c1-3-29-18-10-7-6-9-16(18)24-20(27)14-26-15(2)13-17-21(26)22(28)25-12-8-4-5-11-19(25)23-17/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,24,27)
InChIKeyDESOTSDILGTHBW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.27
Rot. Bonds5

About N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide

N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908729) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908729
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccccc1NC(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3
InChIInChI=1S/C22H26N4O3/c1-3-29-18-10-7-6-9-16(18)24-20(27)14-26-15(2)13-17-21(26)22(28)25-12-8-4-5-11-19(25)23-17/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,24,27)
InChIKeyDESOTSDILGTHBW-UHFFFAOYSA-N
XLogP3.27
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide (CID 91908729) is N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is CCOc1ccccc1NC(=O)Cn1c(C)cc2nc3n(c(=O)c21)CCCCC3.
What is the InChIKey of N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is DESOTSDILGTHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-29-18-10-7-6-9-16(18)24-20(27)14-26-15(2)13-17-21(26)22(28)25-12-8-4-5-11-19(25)23-17/h6-7,9-10,13H,3-5,8,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide?
N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).