(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole

C14H22N2 — CID 71018207

IUPAC(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCC1=NC2CCCC[C@@H]2N1C1=CCCCC1
InChIInChI=1S/C14H22N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h7,13-14H,2-6,8-10H2,1H3/t13?,14-/m0/s1
InChIKeyJOOAEQHKSFRRSN-KZUDCZAMSA-N
MW218.34 g/mol
LogP3.49
Rot. Bonds1

About (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole

(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 71018207) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID71018207
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESCC1=NC2CCCC[C@@H]2N1C1=CCCCC1
InChIInChI=1S/C14H22N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h7,13-14H,2-6,8-10H2,1H3/t13?,14-/m0/s1
InChIKeyJOOAEQHKSFRRSN-KZUDCZAMSA-N
XLogP3.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 71018207) is (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole is CC1=NC2CCCC[C@@H]2N1C1=CCCCC1.
What is the InChIKey of (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is JOOAEQHKSFRRSN-KZUDCZAMSA-N. The full InChI is InChI=1S/C14H22N2/c1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12/h7,13-14H,2-6,8-10H2,1H3/t13?,14-/m0/s1.
What are the key properties of (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
(7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 218.34 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1-(cyclohexen-1-yl)-2-methyl-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 71018207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).