551

methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate

Created:	2015-07-27
Last modified:	2016-11-30

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2 entries where 551 is found as a standalone ligand1 entries where 551 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 551

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Chemical Component Summary
Name	methyl 3-[(3-{[(2-chlorobiphenyl-4-yl)methyl]amino}propyl)amino]-3-oxopropanoate
Systematic Name (OpenEye OEToolkits)	methyl 3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoate
Formula	C₂₀ H₂₃ Cl N₂ O₃
Molecular Weight	374.861
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CC(=O)NCCCNCc1cc(c(cc1)c2ccccc2)Cl)OC
SMILES	CACTVS	3.385	COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
Canonical SMILES	CACTVS	3.385	COC(=O)CC(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.9.2	COC(=O)CC(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
InChI	InChI	1.03	InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKey	InChI	1.03	MTDVIYKGVPWNHL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122391189
ChEMBL	CHEMBL4117028

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