tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate

C18H26N2O2 — CID 82124732

IUPACtert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O2/c1-17(2,3)14-10-8-13(9-11-14)15(12-19)20(7)16(21)22-18(4,5)6/h8-11,15H,1-7H3
InChIKeyUJQMBOWQTMVGLM-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate

tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate (PubChem CID 82124732) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
PubChem CID82124732
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H26N2O2/c1-17(2,3)14-10-8-13(9-11-14)15(12-19)20(7)16(21)22-18(4,5)6/h8-11,15H,1-7H3
InChIKeyUJQMBOWQTMVGLM-UHFFFAOYSA-N
XLogP4.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 82124820
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
N-[cyano-(4-propan-2-ylphenyl)methyl]-N,2-dimethylpropanamide
CID 82121024
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
tert-butyl N-[(1S)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate (CID 82124732) is tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate?
The InChIKey is UJQMBOWQTMVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-17(2,3)14-10-8-13(9-11-14)15(12-19)20(7)16(21)22-18(4,5)6/h8-11,15H,1-7H3.
What are the key properties of tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate?
tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate has a molecular weight of 302.42 g/mol, XLogP of 4.42, 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-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate is sourced from PubChem (CID 82124732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).