ISDA: 22TA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EEO

IUPAC Name: ~{N}-(3-azanylcyclobutyl)-2-(4-hexoxyphenyl)-~{N}-methyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)NC1CCC1

InChI: InChI=1S/C12H15NO/c14-12(13-11-7-4-8-11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,13,14)

InChI Key: SNSSMSCECIDNDE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H30 N2 O2

Molecular weight: 318.454

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-azanylcyclobutyl)-2-(4-hexoxyphenyl)-~{N}-methyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H30N2O2/c1-3-4-5-6-11-23-18-9-7-15(8-10-18)12-19(22)21(2)17-13-16(20)14-17/h7-10,16-17H,3-6,11-14,20H2,1-2H3/t16-,17-
InChIKey	InChI	1.06	CBNPXVSCDQOIMH-QAQDUYKDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCOc1ccc(CC(=O)N(C)[C@H]2C[C@H](N)C2)cc1
SMILES	CACTVS	3.385	CCCCCCOc1ccc(CC(=O)N(C)[CH]2C[CH](N)C2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCOc1ccc(cc1)CC(=O)N(C)C2CC(C2)N
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCOc1ccc(cc1)CC(=O)N(C)C2CC(C2)N