2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C28H32N4O3 — CID 16566336

IUPAC2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1
InChIInChI=1S/C28H32N4O3/c1-18(2)21-8-7-9-22(19(3)4)28(21)29-27(34)17-35-26-13-12-20(14-15-33)16-25(26)32-30-23-10-5-6-11-24(23)31-32/h5-13,16,18-19,33H,14-15,17H2,1-4H3,(H,29,34)
InChIKeySTFHVUZIAOYGGM-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.22
Rot. Bonds9

About 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 16566336) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID16566336
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1
InChIInChI=1S/C28H32N4O3/c1-18(2)21-8-7-9-22(19(3)4)28(21)29-27(34)17-35-26-13-12-20(14-15-33)16-25(26)32-30-23-10-5-6-11-24(23)31-32/h5-13,16,18-19,33H,14-15,17H2,1-4H3,(H,29,34)
InChIKeySTFHVUZIAOYGGM-UHFFFAOYSA-N
XLogP5.22
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 16566336) is 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is STFHVUZIAOYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-18(2)21-8-7-9-22(19(3)4)28(21)29-27(34)17-35-26-13-12-20(14-15-33)16-25(26)32-30-23-10-5-6-11-24(23)31-32/h5-13,16,18-19,33H,14-15,17H2,1-4H3,(H,29,34).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 472.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 16566336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).