ISDA: 30NQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J63

IUPAC Name: [3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-methyl-phenyl]carbamic acid

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: C14 H20 N2 O6

Molecular weight: 312.318

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-4-methyl-phenyl]carbamic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20N2O6/c1-10-3-4-11(15-13(17)18)9-12(10)16-14(19)22-8-7-21-6-5-20-2/h3-4,9,15H,5-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKey	InChI	1.06	NGYRGLRWUBVJTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCCOC(=O)Nc1cc(NC(O)=O)ccc1C
SMILES	CACTVS	3.385	COCCOCCOC(=O)Nc1cc(NC(O)=O)ccc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCOC)NC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCOC)NC(=O)O