N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

C22H26N4O2 — CID 91908698

IUPACN-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCCc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C22H26N4O2/c1-3-16-7-9-17(10-8-16)13-23-20(27)14-26-15(2)12-18-21(26)22(28)25-11-5-4-6-19(25)24-18/h7-10,12H,3-6,11,13-14H2,1-2H3,(H,23,27)
InChIKeyCFERLQAITUGLJH-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.72
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide

N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (PubChem CID 91908698) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
PubChem CID91908698
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide
SMILESCCc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1
InChIInChI=1S/C22H26N4O2/c1-3-16-7-9-17(10-8-16)13-23-20(27)14-26-15(2)12-18-21(26)22(28)25-11-5-4-6-19(25)24-18/h7-10,12H,3-6,11,13-14H2,1-2H3,(H,23,27)
InChIKeyCFERLQAITUGLJH-UHFFFAOYSA-N
XLogP2.72
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide (CID 91908698) is N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is CCc1ccc(CNC(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCC4)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
The InChIKey is CFERLQAITUGLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-16-7-9-17(10-8-16)13-23-20(27)14-26-15(2)12-18-21(26)22(28)25-11-5-4-6-19(25)24-18/h7-10,12H,3-6,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide?
N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)acetamide is sourced from PubChem (CID 91908698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).