ISDA: 7A3L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QXN

IUPAC Name: 2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCNCC2)cc1

InChI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2

InChI Key: IQXXEPZFOOTTBA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H29 N3 O2

Molecular weight: 331.452

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H29N3O2/c1-4-19(5-2,15-23)18(24)20-17-8-6-7-16(13-17)14-22-11-9-21(3)10-12-22/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,24)
InChIKey	InChI	1.03	PBQJLTCTNSPMSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
SMILES	CACTVS	3.385	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C

Chemical Database Mapping

Database	Reference ID
PubChem	156022754