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

C19H20N2O2 — CID 11529658

IUPACtert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-13-14-8-10-15(11-9-14)17-7-5-4-6-16(17)12-20/h4-11H,13H2,1-3H3,(H,21,22)
InChIKeyVTAIFWLECPDLNI-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.25
Rot. Bonds3

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

tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate (PubChem CID 11529658) 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]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
PubChem CID11529658
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-13-14-8-10-15(11-9-14)17-7-5-4-6-16(17)12-20/h4-11H,13H2,1-3H3,(H,21,22)
InChIKeyVTAIFWLECPDLNI-UHFFFAOYSA-N
XLogP4.25
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]carbamate
CID 82583246
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
N-[[4-(2-cyanophenyl)phenyl]methylcarbamothioyl]benzamide
CID 139663825
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate (CID 11529658) is tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The InChIKey is VTAIFWLECPDLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2,3)23-18(22)21-13-14-8-10-15(11-9-14)17-7-5-4-6-16(17)12-20/h4-11H,13H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate has a molecular weight of 308.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 11529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).