2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

C21H30N4O2 — CID 118765202

IUPAC2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCc1ccccc1C1(CC(=O)NCCc2nncn2C)CCOC(C)(C)C1
InChIInChI=1S/C21H30N4O2/c1-16-7-5-6-8-17(16)21(10-12-27-20(2,3)14-21)13-19(26)22-11-9-18-24-23-15-25(18)4/h5-8,15H,9-14H2,1-4H3,(H,22,26)
InChIKeyQWUJLMWBUOXQON-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.70
Rot. Bonds6

About 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide

2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 118765202) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID118765202
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCc1ccccc1C1(CC(=O)NCCc2nncn2C)CCOC(C)(C)C1
InChIInChI=1S/C21H30N4O2/c1-16-7-5-6-8-17(16)21(10-12-27-20(2,3)14-21)13-19(26)22-11-9-18-24-23-15-25(18)4/h5-8,15H,9-14H2,1-4H3,(H,22,26)
InChIKeyQWUJLMWBUOXQON-UHFFFAOYSA-N
XLogP2.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide (CID 118765202) is 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is Cc1ccccc1C1(CC(=O)NCCc2nncn2C)CCOC(C)(C)C1.
What is the InChIKey of 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is QWUJLMWBUOXQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16-7-5-6-8-17(16)21(10-12-27-20(2,3)14-21)13-19(26)22-11-9-18-24-23-15-25(18)4/h5-8,15H,9-14H2,1-4H3,(H,22,26).
What are the key properties of 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 370.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 118765202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).