4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole

C22H32N2 — CID 166657713

IUPAC4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
SMILESC1=CC2C(C=C1)N(C1CCC(C3=CCCCC3)CC1)C1CCCN21
InChIInChI=1S/C22H32N2/c1-2-7-17(8-3-1)18-12-14-19(15-13-18)24-21-10-5-4-9-20(21)23-16-6-11-22(23)24/h4-5,7,9-10,18-22H,1-3,6,8,11-16H2
InChIKeyNKNBMRMOQZDZFK-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.65
Rot. Bonds2

About 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole

4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole (PubChem CID 166657713) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
PubChem CID166657713
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole
SMILESC1=CC2C(C=C1)N(C1CCC(C3=CCCCC3)CC1)C1CCCN21
InChIInChI=1S/C22H32N2/c1-2-7-17(8-3-1)18-12-14-19(15-13-18)24-21-10-5-4-9-20(21)23-16-6-11-22(23)24/h4-5,7,9-10,18-22H,1-3,6,8,11-16H2
InChIKeyNKNBMRMOQZDZFK-UHFFFAOYSA-N
XLogP4.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The IUPAC name of 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole (CID 166657713) is 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole is C1=CC2C(C=C1)N(C1CCC(C3=CCCCC3)CC1)C1CCCN21.
What is the InChIKey of 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
The InChIKey is NKNBMRMOQZDZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-2-7-17(8-3-1)18-12-14-19(15-13-18)24-21-10-5-4-9-20(21)23-16-6-11-22(23)24/h4-5,7,9-10,18-22H,1-3,6,8,11-16H2.
What are the key properties of 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole?
4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole has a molecular weight of 324.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexen-1-yl)cyclohexyl]-1,2,3,3a,4a,8a-hexahydropyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 166657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).