1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone

C14H21NO — CID 156715119

IUPAC1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone
SMILESC=C/C=C(\C=C)CN1CCC[C@H](C(C)=O)C1
InChIInChI=1S/C14H21NO/c1-4-7-13(5-2)10-15-9-6-8-14(11-15)12(3)16/h4-5,7,14H,1-2,6,8-11H2,3H3/b13-7+/t14-/m0/s1
InChIKeyLPIBBMIVHKYRSR-GUNGLEHYSA-N
MW219.33 g/mol
LogP2.59
Rot. Bonds5

About 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone

1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone (PubChem CID 156715119) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone
PubChem CID156715119
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone
SMILESC=C/C=C(\C=C)CN1CCC[C@H](C(C)=O)C1
InChIInChI=1S/C14H21NO/c1-4-7-13(5-2)10-15-9-6-8-14(11-15)12(3)16/h4-5,7,14H,1-2,6,8-11H2,3H3/b13-7+/t14-/m0/s1
InChIKeyLPIBBMIVHKYRSR-GUNGLEHYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone (CID 156715119) is 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone is C=C/C=C(\C=C)CN1CCC[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone?
The InChIKey is LPIBBMIVHKYRSR-GUNGLEHYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-7-13(5-2)10-15-9-6-8-14(11-15)12(3)16/h4-5,7,14H,1-2,6,8-11H2,3H3/b13-7+/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone?
1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone has a molecular weight of 219.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 156715119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).