2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole

C19H28N2 — CID 89192473

IUPAC2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=CC2N=C(C3=CCCCC3)N(/C=C/C(C)C)C2CC1
InChIInChI=1S/C19H28N2/c1-14(2)11-12-21-18-10-9-15(3)13-17(18)20-19(21)16-7-5-4-6-8-16/h7,11-14,17-18H,4-6,8-10H2,1-3H3/b12-11+
InChIKeyGEPPIPCUQVVDSI-VAWYXSNFSA-N
MW284.45 g/mol
LogP4.85
Rot. Bonds3

About 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole

2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole (PubChem CID 89192473) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole
PubChem CID89192473
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole
SMILESCC1=CC2N=C(C3=CCCCC3)N(/C=C/C(C)C)C2CC1
InChIInChI=1S/C19H28N2/c1-14(2)11-12-21-18-10-9-15(3)13-17(18)20-19(21)16-7-5-4-6-8-16/h7,11-14,17-18H,4-6,8-10H2,1-3H3/b12-11+
InChIKeyGEPPIPCUQVVDSI-VAWYXSNFSA-N
XLogP4.85
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.85
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 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole?
The IUPAC name of 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole (CID 89192473) is 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole?
The canonical SMILES for 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole is CC1=CC2N=C(C3=CCCCC3)N(/C=C/C(C)C)C2CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole?
The InChIKey is GEPPIPCUQVVDSI-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H28N2/c1-14(2)11-12-21-18-10-9-15(3)13-17(18)20-19(21)16-7-5-4-6-8-16/h7,11-14,17-18H,4-6,8-10H2,1-3H3/b12-11+.
What are the key properties of 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole?
2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole has a molecular weight of 284.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-6-methyl-3-[(E)-3-methylbut-1-enyl]-3a,4,5,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 89192473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).