ISDA: 30HF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6N

IUPAC Name: 2-(2-methoxyethoxy)ethyl ~{N}-[5-(2-methoxyethoxycarbonylamino)-2-methyl-phenyl]carbamate

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: C17 H26 N2 O7

Molecular weight: 370.398

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(2-methoxyethoxy)ethyl ~{N}-[5-(2-methoxyethoxycarbonylamino)-2-methyl-phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H26N2O7/c1-13-4-5-14(18-16(20)25-10-7-23-3)12-15(13)19-17(21)26-11-9-24-8-6-22-2/h4-5,12H,6-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKey	InChI	1.06	WFVGKMFFEBJPMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCCOC(=O)Nc1cc(NC(=O)OCCOC)ccc1C
SMILES	CACTVS	3.385	COCCOCCOC(=O)Nc1cc(NC(=O)OCCOC)ccc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCOC)NC(=O)OCCOC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCOC)NC(=O)OCCOC