3PQ

2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide

Created:	2014-10-02
Last modified:	2014-12-10

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1 entries where 3PQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	36
Aromatic Bond Count	6

2D diagram of 3PQ

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Chemical Component Summary
Name	2-(4-chlorophenoxy)-N-{[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}acetamide
Systematic Name (OpenEye OEToolkits)	2-(4-chloranylphenoxy)-N-[[(4R)-4-methyl-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]ethanamide
Formula	C₁₃ H₁₄ Cl N₃ O₄
Molecular Weight	311.721
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC1(C(=O)NC(=O)N1)C)COc2ccc(Cl)cc2
SMILES	CACTVS	3.385	C[C]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
SMILES	OpenEye OEToolkits	1.9.2	CC1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl
Canonical SMILES	CACTVS	3.385	C[C@]1(CNC(=O)COc2ccc(Cl)cc2)NC(=O)NC1=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@]1(C(=O)NC(=O)N1)CNC(=O)COc2ccc(cc2)Cl
InChI	InChI	1.03	InChI=1S/C13H14ClN3O4/c1-13(11(19)16-12(20)17-13)7-15-10(18)6-21-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H,15,18)(H2,16,17,19,20)/t13-/m1/s1
InChIKey	InChI	1.03	LNIRXDCIYOBRPL-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3358151
PubChem	86287514
ChEMBL	CHEMBL3358151

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