2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one

C13H24INO2 — CID 163400095

IUPAC2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one
SMILESC=ICCCOC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C13H24INO2/c1-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14-3/h11-12H,3-10H2,1-2H3
InChIKeyKAUDVSFSYISZHR-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.44
Rot. Bonds6

About 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one (PubChem CID 163400095) has the molecular formula C13H24INO2 and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one
PubChem CID163400095
Molecular FormulaC13H24INO2
Molecular Weight353.24 g/mol
Exact Mass353.09
IUPAC Name2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one
SMILESC=ICCCOC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C13H24INO2/c1-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14-3/h11-12H,3-10H2,1-2H3
InChIKeyKAUDVSFSYISZHR-UHFFFAOYSA-N
XLogP2.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one (CID 163400095) is 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one is C=ICCCOC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one?
The InChIKey is KAUDVSFSYISZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24INO2/c1-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14-3/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one has a molecular weight of 353.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 163400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).