ISDA: 6Y7Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OG2

IUPAC Name: 1-(1-adamantyl)-3-ethyl-guanidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1C2CC3CC1CC(C2)C3

InChI: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+

InChI Key: ORILYTVJVMAKLC-YNFQOJQRSA-N

Physiochemical Descriptor:

Formula: C13 H23 N3

Molecular weight: 221.342

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(1-adamantyl)-3-ethyl-guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13-
InChIKey	InChI	1.03	VGBFQSVFIIHEDN-DNSLJTBWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=N)NC12CC3CC(CC(C3)C1)C2
SMILES	CACTVS	3.385	CCNC(=N)NC12CC3CC(CC(C3)C1)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\NCC)/NC12CC3CC(C1)CC(C3)C2
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=N)NC12CC3CC(C1)CC(C3)C2