HLS

3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide

Created:	2018-07-11
Last modified:	2019-03-13

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1 entries where HLS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	12

2D diagram of HLS

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Chemical Component Summary
Name	3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
Systematic Name (OpenEye OEToolkits)	3-[(4,5-dihydro-1~{H}-imidazol-2-ylamino)methyl]-~{N}-[(3,5-dimethoxyphenyl)methyl]-4-fluoranyl-benzamide
Formula	C₂₀ H₂₃ F N₄ O₃
Molecular Weight	386.42
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
SMILES	CACTVS	3.385	COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1)OC)CNC(=O)c2ccc(c(c2)CNC3=NCCN3)F
Canonical SMILES	CACTVS	3.385	COc1cc(CNC(=O)c2ccc(F)c(CNC3=NCCN3)c2)cc(OC)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1)OC)CNC(=O)c2ccc(c(c2)CNC3=NCCN3)F
InChI	InChI	1.03	InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKey	InChI	1.03	VDAMWMOTTUWVPR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138753248

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