ISDA: 7IM9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AND

IUPAC Name: N,N-dimethyl-2-(2-methylphenoxy)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: C11 H15 N O2

Molecular weight: 193.242

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 6

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N,N-dimethyl-2-(2-methylphenoxy)acetamide
OpenEye OEToolkits	2.0.7	~{N},~{N}-dimethyl-2-(2-methylphenoxy)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(=O)COc1ccccc1C
InChI	InChI	1.06	InChI=1S/C11H15NO2/c1-9-6-4-5-7-10(9)14-8-11(13)12(2)3/h4-7H,8H2,1-3H3
InChIKey	InChI	1.06	QTVILMLWBQTJNT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)COc1ccccc1C
SMILES	CACTVS	3.385	CN(C)C(=O)COc1ccccc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1OCC(=O)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1OCC(=O)N(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	28639784
SureChEMBL	16078090