ISDA: 9LER

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EKG

IUPAC Name: ~{N}-[(4-hydroxyphenyl)methyl]-~{N}-[2-(4-methoxyphenyl)ethyl]morpholine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N1CCOCC1)N(CCc1ccccc1)Cc1ccccc1

InChI: InChI=1S/C20H24N2O2/c23-20(21-13-15-24-16-14-21)22(17-19-9-5-2-6-10-19)12-11-18-7-3-1-4-8-18/h1-10H,11-17H2

InChI Key: KVZMSNZZGSNHEO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H26 N2 O4

Molecular weight: 370.442

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(4-hydroxyphenyl)methyl]-~{N}-[2-(4-methoxyphenyl)ethyl]morpholine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H26N2O4/c1-26-20-8-4-17(5-9-20)10-11-23(16-18-2-6-19(24)7-3-18)21(25)22-12-14-27-15-13-22/h2-9,24H,10-16H2,1H3
InChIKey	InChI	1.06	KGDQZQMOXUVVGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCN(Cc2ccc(O)cc2)C(=O)N3CCOCC3)cc1
SMILES	CACTVS	3.385	COc1ccc(CCN(Cc2ccc(O)cc2)C(=O)N3CCOCC3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCN(Cc2ccc(cc2)O)C(=O)N3CCOCC3
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCN(Cc2ccc(cc2)O)C(=O)N3CCOCC3