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

C21H23N3O3 — CID 46591116

IUPACtert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-14-17-8-10-18(11-9-17)19(25)23-13-16-6-4-15(12-22)5-7-16/h4-11H,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXOUFXIGRWWRLBZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.51
Rot. Bonds5

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

tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 46591116) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
PubChem CID46591116
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nametert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-14-17-8-10-18(11-9-17)19(25)23-13-16-6-4-15(12-22)5-7-16/h4-11H,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyXOUFXIGRWWRLBZ-UHFFFAOYSA-N
XLogP3.51
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
diethyl-[[4-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]phenyl]methyl]azanium
CID 8948701
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 61102737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate (CID 46591116) is tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is XOUFXIGRWWRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)27-20(26)24-14-17-8-10-18(11-9-17)19(25)23-13-16-6-4-15(12-22)5-7-16/h4-11H,13-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 46591116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).