tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate

C19H20N2O2 — CID 67667245

IUPACtert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21(4)16-11-9-14(10-12-16)17-8-6-5-7-15(17)13-20/h5-12H,1-4H3
InChIKeyWTNDMXFYLNMOOW-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate

tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate (PubChem CID 67667245) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
PubChem CID67667245
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21(4)16-11-9-14(10-12-16)17-8-6-5-7-15(17)13-20/h5-12H,1-4H3
InChIKeyWTNDMXFYLNMOOW-UHFFFAOYSA-N
XLogP4.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate (CID 67667245) is tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate?
The InChIKey is WTNDMXFYLNMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21(4)16-11-9-14(10-12-16)17-8-6-5-7-15(17)13-20/h5-12H,1-4H3.
What are the key properties of tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate?
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate has a molecular weight of 308.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 67667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).