ISDA: 4FUJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1U9

IUPAC Name: 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1ccc2ccccc2c1)\c1ccccc1

InChI: InChI=1S/C18H14/c1-2-6-15(7-3-1)10-11-16-12-13-17-8-4-5-9-18(17)14-16/h1-14H/b11-10+

InChI Key: AXGWOAHWOMYXLE-ZHACJKMWSA-N

Physiochemical Descriptor:

Formula: C21 H20 N2 O

Molecular weight: 316.396

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	6-[(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl]naphthalene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3
InChI	InChI	1.03	InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+
InChIKey	InChI	1.03	RRGBOWXXLBROIW-SNAWJCMRSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1
SMILES	CACTVS	3.370	NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO

Chemical Database Mapping