tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H24N4O4 — CID 168542700

IUPACtert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C20H24N4O4/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-10-8-7-9-15(16)23-13-14(11-21)12-22/h7-10,13,23H,1-6H3
InChIKeyJQJMPNPQFREEIG-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 168542700) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID168542700
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nametert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1NC=C(C#N)C#N
InChIInChI=1S/C20H24N4O4/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-10-8-7-9-15(16)23-13-14(11-21)12-22/h7-10,13,23H,1-6H3
InChIKeyJQJMPNPQFREEIG-UHFFFAOYSA-N
XLogP4.71
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
4-(2,2-dicyanoethenylamino)-N-(2-ethylphenyl)benzamide
CID 168542555
tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
CID 171397270
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
tert-butyl N-amino-N-methylcarbamate;tert-butyl N-(2-cyanoanilino)-N-methylcarbamate
CID 158592393
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
CID 102140638
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
tert-butyl N-trimethylsilyl-N-[2-(trimethylsilylamino)phenyl]carbamate
CID 91696900

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 168542700) is tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1NC=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is JQJMPNPQFREEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-19(2,3)27-17(25)24(18(26)28-20(4,5)6)16-10-8-7-9-15(16)23-13-14(11-21)12-22/h7-10,13,23H,1-6H3.
What are the key properties of tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 384.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 168542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).