ISDA: 4FU7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 1UP

IUPAC Name: 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ccccc2c1

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N3 O3

Molecular weight: 273.287

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide
OpenEye OEToolkits	1.7.6	2-(7-carbamimidoyl-2-methoxy-naphthalen-1-yl)oxyethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
InChI	InChI	1.03	InChI=1S/C14H15N3O3/c1-19-11-5-4-8-2-3-9(14(16)17)6-10(8)13(11)20-7-12(15)18/h2-6H,7H2,1H3,(H2,15,18)(H3,16,17)
InChIKey	InChI	1.03	ILLPJIZSGRJOPC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N
SMILES	CACTVS	3.370	COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2ccc(c(c2c1)OCC(=O)N)OC)\N
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2ccc(cc2c1OCC(=O)N)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	45268708
ZINC	ZINC000042989240