2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

C20H34F2N6 — CID 111292429

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H34F2N6/c1-2-23-19(25-15-17-24-11-14-28(17)18(21)22)26-16-20(9-5-3-6-10-20)27-12-7-4-8-13-27/h11,14,18H,2-10,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyMBGLHAFERSAUHA-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.52
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (PubChem CID 111292429) has the molecular formula C20H34F2N6 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
PubChem CID111292429
Molecular FormulaC20H34F2N6
Molecular Weight396.53 g/mol
Exact Mass396.28
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1
InChIInChI=1S/C20H34F2N6/c1-2-23-19(25-15-17-24-11-14-28(17)18(21)22)26-16-20(9-5-3-6-10-20)27-12-7-4-8-13-27/h11,14,18H,2-10,12-13,15-16H2,1H3,(H2,23,25,26)
InChIKeyMBGLHAFERSAUHA-UHFFFAOYSA-N
XLogP3.52
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-(2-Methyl-1H-imidazol-1-yl)ethyl)piperidine
CID 6484685
1-[[4-Imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727614
3-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine
CID 63975807
9-[4-[2-(2-Methylimidazol-1-yl)ethyl]piperidin-1-yl]-3-azaspiro[5.5]undecane
CID 56706879
N,N-dimethyl-1-[1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]piperidin-4-yl]methanamine
CID 56788085
4-((2-Methyl-1H-imidazol-1-yl)methyl)piperidine
CID 25794905
N-[[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 129340757
4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(cyclohexylmethyl)-1-piperidinecarboxamide
CID 72882718
1-(4-Methylcyclohexyl)-2-[(1-methylimidazol-2-yl)methyl]-3-prop-2-enylguanidine
CID 75371578
N-(3-imidazol-1-ylpropyl)-1-(3-methylcyclohexyl)piperidin-4-amine
CID 75382332
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-dimethylcyclohexan-1-amine
CID 75405379
N-methyl-1-{1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidin-3-yl}methanamine
CID 91835125

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine (CID 111292429) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
The InChIKey is MBGLHAFERSAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N6/c1-2-23-19(25-15-17-24-11-14-28(17)18(21)22)26-16-20(9-5-3-6-10-20)27-12-7-4-8-13-27/h11,14,18H,2-10,12-13,15-16H2,1H3,(H2,23,25,26).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine has a molecular weight of 396.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111292429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).