ISDA: 9QZU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBE

IUPAC Name: 2-(4-~{tert}-butylphenoxy)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H17 N O2

Molecular weight: 207.269

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(4-~{tert}-butylphenoxy)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H17NO2/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H2,13,14)
InChIKey	InChI	1.06	YZTCVXFIENRZAR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(OCC(N)=O)cc1
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(OCC(N)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)OCC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)OCC(=O)N

Chemical Database Mapping