3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane

C16H21N3 — CID 144968713

IUPAC3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane
SMILESC=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C
InChIInChI=1S/C16H21N3/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12/h3-6,11-13,17H,1-2,7-10H2,(H,18,19)/b6-5-
InChIKeyLLBWDNDIJVAOJM-WAYWQWQTSA-N
MW255.36 g/mol
LogP2.93
Rot. Bonds5

About 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane

3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane (PubChem CID 144968713) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane
PubChem CID144968713
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane
SMILESC=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C
InChIInChI=1S/C16H21N3/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12/h3-6,11-13,17H,1-2,7-10H2,(H,18,19)/b6-5-
InChIKeyLLBWDNDIJVAOJM-WAYWQWQTSA-N
XLogP2.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-2-fluoroprop-1-enyl]-5-methyl-1H-imidazol-2-yl]-1-methylpiperidine
CID 144192189
3-[4-[(1E,3E)-4-[(4E)-5,5-difluoro-2-methyl-3-methylidene-4-prop-2-enylidenecyclopenten-1-yl]-2,3-dimethylbuta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
CID 145301979
2-piperidin-4-yl-4,5-dihydro-1H-imidazo[4,5-b]pyridine
CID 68217201
3,5-dimethyl-N-[(5-methyl-4-pent-2-en-2-yl-1H-imidazol-2-yl)methyl]-1-(2-methylpropyl)cyclohexan-1-amine
CID 123666989
N-[[5-ethyl-4-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]adamantan-1-amine
CID 123767056
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-hexan-3-yl-1H-imidazole
CID 134185806
2-octan-2-yl-4,5-bis[(Z)-prop-1-enyl]-1H-imidazole
CID 135164457
acetylene;(3Z)-3-[(Z)-but-2-enylidene]-N-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]cyclohexan-1-amine;oct-7-en-2-amine
CID 142260723
ethane;1-[[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]methyl]-4-[(2Z,4Z,6Z)-octa-2,4,6-trien-4-yl]piperidine
CID 143617066
4-[5-methyl-4-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]piperidin-4-amine
CID 143699136
4-[4-[(E)-2-fluoroprop-1-enyl]-5-methyl-1H-imidazol-2-yl]-1-methylpiperidine;molecular hydrogen
CID 144192188
3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane
CID 144968712

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane (CID 144968713) is 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane is C=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C.
What is the InChIKey of 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane?
The InChIKey is LLBWDNDIJVAOJM-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12/h3-6,11-13,17H,1-2,7-10H2,(H,18,19)/b6-5-.
What are the key properties of 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane?
3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane has a molecular weight of 255.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 144968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).