[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate

C14H24INO3 — CID 59033119

IUPAC[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C14H24INO3/c1-11(17)19-14-7-9-16(2)10-12(14)13(18-3)6-4-5-8-15/h5,8,12-14H,4,6-7,9-10H2,1-3H3/b8-5+/i15-4
InChIKeyFRIJBOMTMXJPNQ-BDPNPAPZSA-N
MW377.26 g/mol
LogP2.61
Rot. Bonds6

About [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 59033119) has the molecular formula C14H24INO3 and a molecular weight of 377.26 g/mol. Its IUPAC name is [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID59033119
Molecular FormulaC14H24INO3
Molecular Weight377.26 g/mol
Exact Mass377.08
IUPAC Name[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCOC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C14H24INO3/c1-11(17)19-14-7-9-16(2)10-12(14)13(18-3)6-4-5-8-15/h5,8,12-14H,4,6-7,9-10H2,1-3H3/b8-5+/i15-4
InChIKeyFRIJBOMTMXJPNQ-BDPNPAPZSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde
CID 159985937
[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10499179
[3-[(E)-5-(123I)iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10501544
[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10597722
[3-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10674636
[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10808683
[3-(1-Methoxypent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 18674800
[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674803
[3-[(E)-5-iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674807
[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674816
[3-[(E)-1-acetyloxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674819
[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674824

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 59033119) is [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate is COC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O.
What is the InChIKey of [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is FRIJBOMTMXJPNQ-BDPNPAPZSA-N. The full InChI is InChI=1S/C14H24INO3/c1-11(17)19-14-7-9-16(2)10-12(14)13(18-3)6-4-5-8-15/h5,8,12-14H,4,6-7,9-10H2,1-3H3/b8-5+/i15-4.
What are the key properties of [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 377.26 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 59033119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).