2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole

C22H35N3 — CID 22966003

IUPAC2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole
SMILESCCCCCCN1CC[C@](C)(c2ccc3nc(CC)[nH]c3c2)[C@@H](C)C1
InChIInChI=1S/C22H35N3/c1-5-7-8-9-13-25-14-12-22(4,17(3)16-25)18-10-11-19-20(15-18)24-21(6-2)23-19/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24)/t17-,22-/m0/s1
InChIKeyQYZTYBCNFIXPFN-JTSKRJEESA-N
MW341.54 g/mol
LogP5.31
Rot. Bonds7

About 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole

2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole (PubChem CID 22966003) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole
PubChem CID22966003
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole
SMILESCCCCCCN1CC[C@](C)(c2ccc3nc(CC)[nH]c3c2)[C@@H](C)C1
InChIInChI=1S/C22H35N3/c1-5-7-8-9-13-25-14-12-22(4,17(3)16-25)18-10-11-19-20(15-18)24-21(6-2)23-19/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24)/t17-,22-/m0/s1
InChIKeyQYZTYBCNFIXPFN-JTSKRJEESA-N
XLogP5.31
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
2-(difluoromethyl)-6-[3,4-dimethyl-1-(3-phenoxypropyl)piperidin-4-yl]-1H-benzimidazole
CID 18433196
2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897406
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
CID 21017816
2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897383
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
CID 21355997
1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707947

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole (CID 22966003) is 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole is CCCCCCN1CC[C@](C)(c2ccc3nc(CC)[nH]c3c2)[C@@H](C)C1.
What is the InChIKey of 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole?
The InChIKey is QYZTYBCNFIXPFN-JTSKRJEESA-N. The full InChI is InChI=1S/C22H35N3/c1-5-7-8-9-13-25-14-12-22(4,17(3)16-25)18-10-11-19-20(15-18)24-21(6-2)23-19/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24)/t17-,22-/m0/s1.
What are the key properties of 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole?
2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole has a molecular weight of 341.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 22966003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).