1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one

C31H64N2O4 — CID 158895889

IUPAC1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one
SMILESCC(=O)COC1CC(C)(C)N(C)C(C)(C)C1.CCC(CC)OC.CCN1C(C)(C)CC(OC)CC1(C)C
InChIInChI=1S/C13H25NO2.C12H25NO.C6H14O/c1-10(15)9-16-11-7-12(2,3)14(6)13(4,5)8-11;1-7-13-11(2,3)8-10(14-6)9-12(13,4)5;1-4-6(5-2)7-3/h11H,7-9H2,1-6H3;10H,7-9H2,1-6H3;6H,4-5H2,1-3H3
InChIKeyJEVCBIWYDWNKPQ-UHFFFAOYSA-N
MW528.86 g/mol
LogP6.74
Rot. Bonds8

About 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one

1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one (PubChem CID 158895889) has the molecular formula C31H64N2O4 and a molecular weight of 528.86 g/mol. Its IUPAC name is 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one
PubChem CID158895889
Molecular FormulaC31H64N2O4
Molecular Weight528.86 g/mol
Exact Mass528.49
IUPAC Name1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one
SMILESCC(=O)COC1CC(C)(C)N(C)C(C)(C)C1.CCC(CC)OC.CCN1C(C)(C)CC(OC)CC1(C)C
InChIInChI=1S/C13H25NO2.C12H25NO.C6H14O/c1-10(15)9-16-11-7-12(2,3)14(6)13(4,5)8-11;1-7-13-11(2,3)8-10(14-6)9-12(13,4)5;1-4-6(5-2)7-3/h11H,7-9H2,1-6H3;10H,7-9H2,1-6H3;6H,4-5H2,1-3H3
InChIKeyJEVCBIWYDWNKPQ-UHFFFAOYSA-N
XLogP6.74
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.86
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one?
The IUPAC name of 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one (CID 158895889) is 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one.
What is the SMILES notation for 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one?
The canonical SMILES for 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one is CC(=O)COC1CC(C)(C)N(C)C(C)(C)C1.CCC(CC)OC.CCN1C(C)(C)CC(OC)CC1(C)C.
What is the InChIKey of 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one?
The InChIKey is JEVCBIWYDWNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2.C12H25NO.C6H14O/c1-10(15)9-16-11-7-12(2,3)14(6)13(4,5)8-11;1-7-13-11(2,3)8-10(14-6)9-12(13,4)5;1-4-6(5-2)7-3/h11H,7-9H2,1-6H3;10H,7-9H2,1-6H3;6H,4-5H2,1-3H3.
What are the key properties of 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one?
1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one has a molecular weight of 528.86 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxy-2,2,6,6-tetramethylpiperidine;3-methoxypentane;1-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropan-2-one is sourced from PubChem (CID 158895889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).