(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole

C20H31BrN2 — CID 130241456

IUPAC(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole
SMILESCC1=CCC2N[C@H](C3CCCCC3)N(C3C=CCC(Br)C3)C2C1
InChIInChI=1S/C20H31BrN2/c1-14-10-11-18-19(12-14)23(17-9-5-8-16(21)13-17)20(22-18)15-6-3-2-4-7-15/h5,9-10,15-20,22H,2-4,6-8,11-13H2,1H3/t16?,17?,18?,19?,20-/m0/s1
InChIKeyMAJSMJJXMUAWGO-CEVCPLMDSA-N
MW379.39 g/mol
LogP4.76
Rot. Bonds2

About (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole

(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole (PubChem CID 130241456) has the molecular formula C20H31BrN2 and a molecular weight of 379.39 g/mol. Its IUPAC name is (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole
PubChem CID130241456
Molecular FormulaC20H31BrN2
Molecular Weight379.39 g/mol
Exact Mass378.17
IUPAC Name(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole
SMILESCC1=CCC2N[C@H](C3CCCCC3)N(C3C=CCC(Br)C3)C2C1
InChIInChI=1S/C20H31BrN2/c1-14-10-11-18-19(12-14)23(17-9-5-8-16(21)13-17)20(22-18)15-6-3-2-4-7-15/h5,9-10,15-20,22H,2-4,6-8,11-13H2,1H3/t16?,17?,18?,19?,20-/m0/s1
InChIKeyMAJSMJJXMUAWGO-CEVCPLMDSA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-dimethyl-2,3,3a,4,7,7a-hexahydroindole
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11-methyl-11-azatricyclo[10.7.1.02,10]icosane
CID 166832080
(4aR,8aS)-6-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 131176066
(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
CID 90896353
(4aR,11aR)-7,8-dimethyl-2,3,4,4a,10,10a,11,11a-octahydro-1H-azepino[1,2-a]indole-6,9-dione
CID 10610505
1-(5-methylcyclohepta-2,5-dien-1-yl)-4-piperidin-1-ylpiperidine
CID 142939400
(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 757840
9-[(1R)-cyclohex-2-en-1-yl]-3-(9-cyclohex-2-en-1-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 121307545
2,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 176921529
5-bromo-3-fluorocyclohexene
CID 89127778
2-cyclohexyl-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 140915837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole?
The IUPAC name of (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole (CID 130241456) is (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole?
The canonical SMILES for (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole is CC1=CCC2N[C@H](C3CCCCC3)N(C3C=CCC(Br)C3)C2C1.
What is the InChIKey of (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole?
The InChIKey is MAJSMJJXMUAWGO-CEVCPLMDSA-N. The full InChI is InChI=1S/C20H31BrN2/c1-14-10-11-18-19(12-14)23(17-9-5-8-16(21)13-17)20(22-18)15-6-3-2-4-7-15/h5,9-10,15-20,22H,2-4,6-8,11-13H2,1H3/t16?,17?,18?,19?,20-/m0/s1.
What are the key properties of (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole?
(2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole has a molecular weight of 379.39 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromocyclohex-2-en-1-yl)-2-cyclohexyl-5-methyl-1,2,3a,4,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 130241456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).