9N4

(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide

Created:	2017-05-19
Last modified:	2017-07-05

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1 entries where 9N4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	76
Aromatic Bond Count	22

2D diagram of 9N4

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Chemical Component Summary
Name	(2S)-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-cyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]-~{N}-(2,6-dimethylphenyl)ethanamide
Formula	C₃₁ H₃₅ N₃ O₃
Molecular Weight	497.628
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c5c(n(C(C(=O)Nc1c(C)cccc1C)C2CCCCC2)c3c4ccc(cc4OC)OC)cccc5
SMILES	CACTVS	3.385	COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)Nc5c(C)cccc5C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1NC(=O)C(C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C
Canonical SMILES	CACTVS	3.385	COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)Nc5c(C)cccc5C
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cccc(c1NC(=O)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5OC)OC)C
InChI	InChI	1.03	InChI=1S/C31H35N3O3/c1-20-11-10-12-21(2)28(20)33-31(35)29(22-13-6-5-7-14-22)34-26-16-9-8-15-25(26)32-30(34)24-18-17-23(36-3)19-27(24)37-4/h8-12,15-19,22,29H,5-7,13-14H2,1-4H3,(H,33,35)/t29-/m0/s1
InChIKey	InChI	1.03	AZPPBUOGTWKZCA-LJAQVGFWSA-N

Related Resource References

Resource Name	Reference
PubChem	68697118

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