N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine

C12H16N2 — CID 131990448

IUPACN-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C=C)C1=NCCCC1
InChIInChI=1S/C12H16N2/c1-3-8-13-10-11(4-2)12-7-5-6-9-14-12/h3-4,8,10H,1-2,5-7,9H2/b11-10+,13-8+
InChIKeyDPUKGIVSIXUFOL-OGFJCPFKSA-N
MW188.27 g/mol
LogP2.94
Rot. Bonds4

About N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine

N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine (PubChem CID 131990448) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine
PubChem CID131990448
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C(\C=C)C1=NCCCC1
InChIInChI=1S/C12H16N2/c1-3-8-13-10-11(4-2)12-7-5-6-9-14-12/h3-4,8,10H,1-2,5-7,9H2/b11-10+,13-8+
InChIKeyDPUKGIVSIXUFOL-OGFJCPFKSA-N
XLogP2.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine 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 N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The IUPAC name of N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine (CID 131990448) is N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The canonical SMILES for N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine is C=C/C=N/C=C(\C=C)C1=NCCCC1.
What is the InChIKey of N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine?
The InChIKey is DPUKGIVSIXUFOL-OGFJCPFKSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-8-13-10-11(4-2)12-7-5-6-9-14-12/h3-4,8,10H,1-2,5-7,9H2/b11-10+,13-8+.
What are the key properties of N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine?
N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine has a molecular weight of 188.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(2,3,4,5-tetrahydropyridin-6-yl)buta-1,3-dienyl]prop-2-en-1-imine is sourced from PubChem (CID 131990448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).