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Summary Geometry Related PDB entries

0P4

Summary

Name:	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
Formula:	C17 H18 Cl2 N4
Formal charge:	0
Formula weight:	349.258 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
OpenEye OEToolkits	1.7.6	N'-(1H-benzimidazol-2-yl)-N-[[3,5-bis(chloranyl)phenyl]methyl]propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3
InChI	InChI	1.03	InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
InChIKey	InChI	1.03	ZITVWTWUGXKZFV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1
SMILES	CACTVS	3.370	Clc1cc(Cl)cc(CNCCCNc2[nH]c3ccccc3n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl

227344

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