N-(4-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 91908702

IUPACN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1
InChIInChI=1S/C22H26N4O3/c1-3-29-17-10-8-16(9-11-17)23-20(27)14-26-15(2)13-18-21(26)22(28)25-12-6-4-5-7-19(25)24-18/h8-11,13H,3-7,12,14H2,1-2H3,(H,23,27)
InChIKeyJPKDUOQBOBEGAA-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.27
Rot. Bonds5

About N-(4-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-(4-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 91908702) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-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-(4-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 CID91908702
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(4-ethoxyphenyl)-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-4-yl)acetamide
SMILESCCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1
InChIInChI=1S/C22H26N4O3/c1-3-29-17-10-8-16(9-11-17)23-20(27)14-26-15(2)13-18-21(26)22(28)25-12-6-4-5-7-19(25)24-18/h8-11,13H,3-7,12,14H2,1-2H3,(H,23,27)
InChIKeyJPKDUOQBOBEGAA-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-(4-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-(4-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 91908702) is N-(4-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-(4-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-(4-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 CCOc1ccc(NC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)cc1.
What is the InChIKey of N-(4-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 JPKDUOQBOBEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-29-17-10-8-16(9-11-17)23-20(27)14-26-15(2)13-18-21(26)22(28)25-12-6-4-5-7-19(25)24-18/h8-11,13H,3-7,12,14H2,1-2H3,(H,23,27).
What are the key properties of N-(4-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-(4-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-(4-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 91908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).