tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H26N4O4 — CID 156641507

IUPACtert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cn(-c2ccc(C#N)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-20(2,3)28-18(26)25(19(27)29-21(4,5)6)13-16-12-24(14-23-16)17-9-7-15(11-22)8-10-17/h7-10,12,14H,13H2,1-6H3
InChIKeyHSSYVYPGJIYRTJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156641507) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID156641507
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cn(-c2ccc(C#N)cc2)cn1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N4O4/c1-20(2,3)28-18(26)25(19(27)29-21(4,5)6)13-16-12-24(14-23-16)17-9-7-15(11-22)8-10-17/h7-10,12,14H,13H2,1-6H3
InChIKeyHSSYVYPGJIYRTJ-UHFFFAOYSA-N
XLogP4.42
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

3-(aminomethyl)benzonitrile;tert-butyl N-[(3-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160928927
4-(4-propan-2-ylimidazol-1-yl)benzonitrile
CID 166589479
4-(4-bromoimidazol-1-yl)benzonitrile
CID 66520701
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520
tert-butyl N-[5-cyano-5-[1-(5-methyl-2-pyridinyl)imidazol-4-yl]pent-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 77434357
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
tert-butyl N-amino-N-[5-(2-cyanoethyl)pyrazin-2-yl]carbamate
CID 174798281
ethane;3-(4-ethylimidazol-1-yl)benzonitrile
CID 168900537
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
CID 166174661
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156641507) is tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cn(-c2ccc(C#N)cc2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HSSYVYPGJIYRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-20(2,3)28-18(26)25(19(27)29-21(4,5)6)13-16-12-24(14-23-16)17-9-7-15(11-22)8-10-17/h7-10,12,14H,13H2,1-6H3.
What are the key properties of tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156641507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).