ISDA: 9QDX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6C

IUPAC Name: ~{N}'-phenylpiperidine-1-carboximidamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=N\c1ccccc1)\N1CCCCC1

InChI: InChI=1S/C12H16N2/c1-3-7-12(8-4-1)13-11-14-9-5-2-6-10-14/h1,3-4,7-8,11H,2,5-6,9-10H2/b13-11-

InChI Key: OIJLYXDENHSVPU-QBFSEMIESA-N

Physiochemical Descriptor:

Formula: C12 H17 N3

Molecular weight: 203.283

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}'-phenylpiperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H17N3/c13-12(15-9-5-2-6-10-15)14-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,13,14)
InChIKey	InChI	1.06	TZEFIKHIRATNEI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=Nc1ccccc1)N2CCCCC2
SMILES	CACTVS	3.385	NC(=Nc1ccccc1)N2CCCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)/N=C(/N)\N2CCCCC2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N=C(N)N2CCCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	11074478
ZINC	ZINC000052045279