4QO

2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide

Created:	2015-05-12
Last modified:	2015-06-17

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1 entries where 4QO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of 4QO

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Chemical Component Summary
Name	2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
Systematic Name (OpenEye OEToolkits)	2-chloranyl-N,N-dimethyl-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
Formula	C₂₂ H₂₆ Cl N₃ O₂
Molecular Weight	399.914
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
SMILES	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
SMILES	OpenEye OEToolkits	1.9.2	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
Canonical SMILES	CACTVS	3.385	CN(C)C(=O)c1cc(NC(=O)NC(C)(C)c2cccc(c2)C(C)=C)ccc1Cl
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N(C)C)Cl
InChI	InChI	1.03	InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
InChIKey	InChI	1.03	ORLSJKGKUHETDK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71450059
ChEMBL	CHEMBL2178656

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