2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane

C23H29N3 — CID 144569188

IUPAC2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane
SMILESCC.CC1=NC(N2C3C=CC=CC3=NC2/C2=C/C=C\CC=CC2)CC=C1
InChIInChI=1S/C21H23N3.C2H6/c1-16-10-9-15-20(22-16)24-19-14-8-7-13-18(19)23-21(24)17-11-5-3-2-4-6-12-17;1-2/h3-11,13-14,19-21H,2,12,15H2,1H3;1-2H3/b5-3-,6-4?,17-11+;
InChIKeyBFOYTSRBXOMSJG-GWCNYYAFSA-N
MW347.51 g/mol
LogP5.17
Rot. Bonds2

About 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane

2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane (PubChem CID 144569188) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane.

Molecular Properties

Compound Name2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane
PubChem CID144569188
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Name2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane
SMILESCC.CC1=NC(N2C3C=CC=CC3=NC2/C2=C/C=C\CC=CC2)CC=C1
InChIInChI=1S/C21H23N3.C2H6/c1-16-10-9-15-20(22-16)24-19-14-8-7-13-18(19)23-21(24)17-11-5-3-2-4-6-12-17;1-2/h3-11,13-14,19-21H,2,12,15H2,1H3;1-2H3/b5-3-,6-4?,17-11+;
InChIKeyBFOYTSRBXOMSJG-GWCNYYAFSA-N
XLogP5.17
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane?
The IUPAC name of 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane (CID 144569188) is 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane.
What is the SMILES notation for 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane?
The canonical SMILES for 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane is CC.CC1=NC(N2C3C=CC=CC3=NC2/C2=C/C=C\CC=CC2)CC=C1.
What is the InChIKey of 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane?
The InChIKey is BFOYTSRBXOMSJG-GWCNYYAFSA-N. The full InChI is InChI=1S/C21H23N3.C2H6/c1-16-10-9-15-20(22-16)24-19-14-8-7-13-18(19)23-21(24)17-11-5-3-2-4-6-12-17;1-2/h3-11,13-14,19-21H,2,12,15H2,1H3;1-2H3/b5-3-,6-4?,17-11+;.
What are the key properties of 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane?
2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane has a molecular weight of 347.51 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane is sourced from PubChem (CID 144569188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).