2IE

2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide

Created:	2021-06-28
Last modified:	2024-09-27

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1 entries where 2IE is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	18

2D diagram of 2IE

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Chemical Component Summary
Name	2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-(4-phenoxyphenoxy)-5-[(3~{R})-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
Formula	C₂₆ H₂₇ N₃ O₄
Molecular Weight	445.51
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC(C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
InChI	InChI	1.03	InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
InChIKey	InChI	1.03	KPAVXBRYORHPKS-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	156613436

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