3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide

C27H27N3O2 — CID 71817985

IUPAC3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NCCO)cc(-c3cnc4ccccc4n3)c2)cc1
InChIInChI=1S/C27H27N3O2/c1-27(2,3)22-10-8-18(9-11-22)19-14-20(16-21(15-19)26(32)28-12-13-31)25-17-29-23-6-4-5-7-24(23)30-25/h4-11,14-17,31H,12-13H2,1-3H3,(H,28,32)
InChIKeyPROUIIOVHCKJTK-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.98
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide

3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide (PubChem CID 71817985) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide
PubChem CID71817985
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NCCO)cc(-c3cnc4ccccc4n3)c2)cc1
InChIInChI=1S/C27H27N3O2/c1-27(2,3)22-10-8-18(9-11-22)19-14-20(16-21(15-19)26(32)28-12-13-31)25-17-29-23-6-4-5-7-24(23)30-25/h4-11,14-17,31H,12-13H2,1-3H3,(H,28,32)
InChIKeyPROUIIOVHCKJTK-UHFFFAOYSA-N
XLogP4.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide (CID 71817985) is 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide is CC(C)(C)c1ccc(-c2cc(C(=O)NCCO)cc(-c3cnc4ccccc4n3)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide?
The InChIKey is PROUIIOVHCKJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-27(2,3)22-10-8-18(9-11-22)19-14-20(16-21(15-19)26(32)28-12-13-31)25-17-29-23-6-4-5-7-24(23)30-25/h4-11,14-17,31H,12-13H2,1-3H3,(H,28,32).
What are the key properties of 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide?
3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide has a molecular weight of 425.53 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(2-hydroxyethyl)-5-quinoxalin-2-ylbenzamide is sourced from PubChem (CID 71817985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).