[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate

C16H24N2O2 — CID 123835134

IUPAC[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate
SMILES[H]/N=C1CCCC=C/C=C\1CN1CCC(OC(C)=O)CC1
InChIInChI=1S/C16H24N2O2/c1-13(19)20-15-8-10-18(11-9-15)12-14-6-4-2-3-5-7-16(14)17/h2,4,6,15,17H,3,5,7-12H2,1H3/b4-2?,14-6-,17-16+
InChIKeySXCPKDJREODHSD-UNPQUAQSSA-N
MW276.38 g/mol
LogP2.70
Rot. Bonds3

About [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate

[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate (PubChem CID 123835134) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate
PubChem CID123835134
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate
SMILES[H]/N=C1CCCC=C/C=C\1CN1CCC(OC(C)=O)CC1
InChIInChI=1S/C16H24N2O2/c1-13(19)20-15-8-10-18(11-9-15)12-14-6-4-2-3-5-7-16(14)17/h2,4,6,15,17H,3,5,7-12H2,1H3/b4-2?,14-6-,17-16+
InChIKeySXCPKDJREODHSD-UNPQUAQSSA-N
XLogP2.70
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate (CID 123835134) is [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate is [H]/N=C1CCCC=C/C=C\1CN1CCC(OC(C)=O)CC1.
What is the InChIKey of [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate?
The InChIKey is SXCPKDJREODHSD-UNPQUAQSSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(19)20-15-8-10-18(11-9-15)12-14-6-4-2-3-5-7-16(14)17/h2,4,6,15,17H,3,5,7-12H2,1H3/b4-2?,14-6-,17-16+.
What are the key properties of [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate?
[1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate has a molecular weight of 276.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]piperidin-4-yl] acetate is sourced from PubChem (CID 123835134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).