ISDA: 9MAI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENN

IUPAC Name: 2-(2-bromanyl-4-propan-2-yl-phenoxy)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COc1ccccc1)NC1CCNCC1

InChI: InChI=1S/C13H18N2O2/c16-13(15-11-6-8-14-9-7-11)10-17-12-4-2-1-3-5-12/h1-5,11,14H,6-10H2,(H,15,16)

InChI Key: BCZWWJVIKNJQBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H31 Br N2 O2

Molecular weight: 411.376

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(2-bromanyl-4-propan-2-yl-phenoxy)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H31BrN2O2/c1-13(2)14-7-8-17(16(21)9-14)25-12-18(24)22-15-10-19(3,4)23-20(5,6)11-15/h7-9,13,15,23H,10-12H2,1-6H3,(H,22,24)
InChIKey	InChI	1.06	OTTDLWFVHQYRDA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1
SMILES	CACTVS	3.385	CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(c(c1)Br)OCC(=O)NC2CC(NC(C2)(C)C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc(c(c1)Br)OCC(=O)NC2CC(NC(C2)(C)C)(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	1319582
ZINC	ZINC000004178327