5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C20H26N2O2 — CID 4535721

IUPAC5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H26N2O2/c1-5-13-8-6-7-9-16(13)21-19(23)18-15-12-14(20(2,3)4)10-11-17(15)24-22-18/h6-9,14H,5,10-12H2,1-4H3,(H,21,23)
InChIKeyLHCXHWDHFHFUBG-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.64
Rot. Bonds3

About 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 4535721) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID4535721
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C20H26N2O2/c1-5-13-8-6-7-9-16(13)21-19(23)18-15-12-14(20(2,3)4)10-11-17(15)24-22-18/h6-9,14H,5,10-12H2,1-4H3,(H,21,23)
InChIKeyLHCXHWDHFHFUBG-UHFFFAOYSA-N
XLogP4.64
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 4535721) is 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCc1ccccc1NC(=O)c1noc2c1CC(C(C)(C)C)CC2.
What is the InChIKey of 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is LHCXHWDHFHFUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-5-13-8-6-7-9-16(13)21-19(23)18-15-12-14(20(2,3)4)10-11-17(15)24-22-18/h6-9,14H,5,10-12H2,1-4H3,(H,21,23).
What are the key properties of 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 4535721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).