(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one

C12H22N4O3 — CID 59959782

IUPAC(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)C(=N/OC)/C(C)=N/OC)CC1
InChIInChI=1S/C12H22N4O3/c1-9(14-18-3)11(15-19-4)12(17)16-7-5-10(13-2)6-8-16/h10,13H,5-8H2,1-4H3/b14-9+,15-11+
InChIKeyYWRLVXUVPFNJEV-YFVJMOTDSA-N
MW270.33 g/mol
LogP0.22
Rot. Bonds5

About (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one

(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one (PubChem CID 59959782) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
PubChem CID59959782
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Name(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
SMILESCNC1CCN(C(=O)C(=N/OC)/C(C)=N/OC)CC1
InChIInChI=1S/C12H22N4O3/c1-9(14-18-3)11(15-19-4)12(17)16-7-5-10(13-2)6-8-16/h10,13H,5-8H2,1-4H3/b14-9+,15-11+
InChIKeyYWRLVXUVPFNJEV-YFVJMOTDSA-N
XLogP0.22
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The IUPAC name of (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one (CID 59959782) is (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one is CNC1CCN(C(=O)C(=N/OC)/C(C)=N/OC)CC1.
What is the InChIKey of (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
The InChIKey is YWRLVXUVPFNJEV-YFVJMOTDSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-9(14-18-3)11(15-19-4)12(17)16-7-5-10(13-2)6-8-16/h10,13H,5-8H2,1-4H3/b14-9+,15-11+.
What are the key properties of (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one?
(2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one has a molecular weight of 270.33 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis(methoxyimino)-1-[4-(methylamino)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 59959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).