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Summary Geometry Related PDB entries

0OU

Summary

Name:	2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one
Formula:	C19 H19 Cl2 N3 O
Formal charge:	0
Formula weight:	376.28 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one
OpenEye OEToolkits	1.7.6	2-[3-[[3,5-bis(chloranyl)phenyl]methylamino]propylamino]-1H-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
InChI	InChI	1.03	InChI=1S/C19H19Cl2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
InChIKey	InChI	1.03	DOYVWGPTNKAQGR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c1
SMILES	CACTVS	3.370	Clc1cc(Cl)cc(CNCCCNC2=CC(=O)c3ccccc3N2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(N2)NCCCNCc3cc(cc(c3)Cl)Cl

218500

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