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

C18H27N3 — CID 144968712

IUPAC3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane
SMILESC=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C.CC
InChIInChI=1S/C16H21N3.C2H6/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12;1-2/h3-6,11-13,17H,1-2,7-10H2,(H,18,19);1-2H3/b6-5-;
InChIKeyAJJCAWPRQBSSAS-YSMBQZINSA-N
MW285.44 g/mol
LogP3.96
Rot. Bonds5

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

3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane (PubChem CID 144968712) has the molecular formula C18H27N3 and a molecular weight of 285.44 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;ethane.

Molecular Properties

Compound Name3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane
PubChem CID144968712
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane
SMILESC=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C.CC
InChIInChI=1S/C16H21N3.C2H6/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12;1-2/h3-6,11-13,17H,1-2,7-10H2,(H,18,19);1-2H3/b6-5-;
InChIKeyAJJCAWPRQBSSAS-YSMBQZINSA-N
XLogP3.96
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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;ethane?
The IUPAC name of 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane (CID 144968712) is 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane.
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;ethane?
The canonical SMILES for 3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane is C=C/C=C\c1[nH]c(CC2CC3CC(C2)N3)nc1C=C.CC.
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;ethane?
The InChIKey is AJJCAWPRQBSSAS-YSMBQZINSA-N. The full InChI is InChI=1S/C16H21N3.C2H6/c1-3-5-6-15-14(4-2)18-16(19-15)9-11-7-12-10-13(8-11)17-12;1-2/h3-6,11-13,17H,1-2,7-10H2,(H,18,19);1-2H3/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;ethane?
3-[[5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-imidazol-2-yl]methyl]-6-azabicyclo[3.1.1]heptane;ethane has a molecular weight of 285.44 g/mol, XLogP of 3.96, 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;ethane is sourced from PubChem (CID 144968712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).