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

C21H23N3 — CID 144569189

IUPAC2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole
SMILESCC1=NC(N2C3C=CC=CC3=NC2/C2=C/C=C\CC=CC2)CC=C1
InChIInChI=1S/C21H23N3/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/h3-11,13-14,19-21H,2,12,15H2,1H3/b5-3-,6-4?,17-11+
InChIKeyRMBJJJJWTKHUQI-CJNDOTFFSA-N
MW317.44 g/mol
LogP4.14
Rot. Bonds2

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

2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole (PubChem CID 144569189) has the molecular formula C21H23N3 and a molecular weight of 317.44 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.

Molecular Properties

Compound Name2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole
PubChem CID144569189
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole
SMILESCC1=NC(N2C3C=CC=CC3=NC2/C2=C/C=C\CC=CC2)CC=C1
InChIInChI=1S/C21H23N3/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/h3-11,13-14,19-21H,2,12,15H2,1H3/b5-3-,6-4?,17-11+
InChIKeyRMBJJJJWTKHUQI-CJNDOTFFSA-N
XLogP4.14
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Methyl-2-pyrrolidin-1-ylindole
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3-Methyl-2,3a-dihydrobenzimidazole
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6-Tert-butyl-1,12a-dihydrobenzimidazolo[2,1-a]isoquinolin-7-ium-1-ide;iridium
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Ethane;3-methyl-5-propan-2-yl-2,3a-dihydrobenzimidazole
CID 143715536
2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole;ethane
CID 144569188
(6Z)-N-[(2-methyl-3a,7a-dihydrobenzimidazol-1-yl)methyl]-6-prop-2-enylidenecyclohexa-2,4-dien-1-imine
CID 173844147
2-[(2Z)-2-(1-butyl-2-pyridinylidene)ethylidene]-5,6-dimethylbenzimidazole
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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?
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 (CID 144569189) is 2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole.
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?
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 is 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?
The InChIKey is RMBJJJJWTKHUQI-CJNDOTFFSA-N. The full InChI is InChI=1S/C21H23N3/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/h3-11,13-14,19-21H,2,12,15H2,1H3/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?
2-[(1E,3Z)-cycloocta-1,3,6-trien-1-yl]-3-(6-methyl-2,3-dihydropyridin-2-yl)-2,3a-dihydrobenzimidazole has a molecular weight of 317.44 g/mol, XLogP of 4.14, 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 is sourced from PubChem (CID 144569189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).