[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate

C17H30INO5 — CID 18674824

IUPAC[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOCCOCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C17H30INO5/c1-14(20)24-17-7-9-19(2)12-15(17)16(6-4-5-8-18)23-13-22-11-10-21-3/h5,8,15-17H,4,6-7,9-13H2,1-3H3/b8-5+
InChIKeyBWJHTKFWZUMALG-VMPITWQZSA-N
MW455.33 g/mol
LogP2.60
Rot. Bonds11

About [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 18674824) has the molecular formula C17H30INO5 and a molecular weight of 455.33 g/mol. Its IUPAC name is [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID18674824
Molecular FormulaC17H30INO5
Molecular Weight455.33 g/mol
Exact Mass455.12
IUPAC Name[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOCCOCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C17H30INO5/c1-14(20)24-17-7-9-19(2)12-15(17)16(6-4-5-8-18)23-13-22-11-10-21-3/h5,8,15-17H,4,6-7,9-13H2,1-3H3/b8-5+
InChIKeyBWJHTKFWZUMALG-VMPITWQZSA-N
XLogP2.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 18674824) is [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate is COCCOCOC(CC/C=C/I)C1CN(C)CCC1OC(C)=O.
What is the InChIKey of [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is BWJHTKFWZUMALG-VMPITWQZSA-N. The full InChI is InChI=1S/C17H30INO5/c1-14(20)24-17-7-9-19(2)12-15(17)16(6-4-5-8-18)23-13-22-11-10-21-3/h5,8,15-17H,4,6-7,9-13H2,1-3H3/b8-5+.
What are the key properties of [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 455.33 g/mol, XLogP of 2.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 18674824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).