tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate

C19H22N4O3 — CID 10713111

IUPACtert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(CC(O)c3ccccc3)c21
InChIInChI=1S/C19H22N4O3/c1-19(2,3)26-18(25)21-23-17-14(10-7-11-15(17)20-22-23)12-16(24)13-8-5-4-6-9-13/h4-11,16,24H,12H2,1-3H3,(H,21,25)
InChIKeyZGBYDFPDWXTFCT-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate

tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate (PubChem CID 10713111) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate
PubChem CID10713111
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nametert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate
SMILESCC(C)(C)OC(=O)Nn1nnc2cccc(CC(O)c3ccccc3)c21
InChIInChI=1S/C19H22N4O3/c1-19(2,3)26-18(25)21-23-17-14(10-7-11-15(17)20-22-23)12-16(24)13-8-5-4-6-9-13/h4-11,16,24H,12H2,1-3H3,(H,21,25)
InChIKeyZGBYDFPDWXTFCT-UHFFFAOYSA-N
XLogP3.19
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate (CID 10713111) is tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate is CC(C)(C)OC(=O)Nn1nnc2cccc(CC(O)c3ccccc3)c21.
What is the InChIKey of tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate?
The InChIKey is ZGBYDFPDWXTFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(2,3)26-18(25)21-23-17-14(10-7-11-15(17)20-22-23)12-16(24)13-8-5-4-6-9-13/h4-11,16,24H,12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate?
tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-hydroxy-2-phenylethyl)benzotriazol-1-yl]carbamate is sourced from PubChem (CID 10713111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).