ISDA: 11CK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8K

IUPAC Name: N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]-8-methylnonanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H28 I N O3

Molecular weight: 433.324

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]-8-methylnonanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(2-iodanyl-5-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-nonanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(I)c(cc1OC)CNC(=O)CCCCCCC(C)C
InChI	InChI	1.06	InChI=1S/C18H28INO3/c1-13(2)8-6-4-5-7-9-18(22)20-12-14-10-17(23-3)16(21)11-15(14)19/h10-11,13,21H,4-9,12H2,1-3H3,(H,20,22)
InChIKey	InChI	1.06	WPVUDCLXIKWQHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CNC(=O)CCCCCCC(C)C)c(I)cc1O
SMILES	CACTVS	3.385	COc1cc(CNC(=O)CCCCCCC(C)C)c(I)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)CCCCCCC(=O)NCc1cc(c(cc1I)O)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CCCCCCC(=O)NCc1cc(c(cc1I)O)OC

Chemical Database Mapping

Database	Reference ID
PubChem	35026498
ZINC	ZINC000027644862