ISDA: 4AGN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NXG

IUPAC Name: 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCCCC2)cc1

InChI: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2

InChI Key: NZVZVGPYTICZBZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H27 I N2 O2

Molecular weight: 442.334

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{[4-(diethylamino)piperidin-1-yl]methyl}-4-(3-hydroxyprop-1-yn-1-yl)-6-iodophenol
OpenEye OEToolkits	1.9.2	2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-oxidanylprop-1-ynyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1c(O)c(cc(C#CCO)c1)CN2CCC(N(CC)CC)CC2
InChI	InChI	1.03	InChI=1S/C19H27IN2O2/c1-3-22(4-2)17-7-9-21(10-8-17)14-16-12-15(6-5-11-23)13-18(20)19(16)24/h12-13,17,23-24H,3-4,7-11,14H2,1-2H3
InChIKey	InChI	1.03	IDHNPNUDNMDQEU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
SMILES	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO
SMILES	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO

Chemical Database Mapping