2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C13H22F2N6 — CID 111088587

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1nccn1C(F)F
InChIInChI=1S/C13H22F2N6/c1-2-20-6-3-4-10(20)8-18-13(16)19-9-11-17-5-7-21(11)12(14)15/h5,7,10,12H,2-4,6,8-9H2,1H3,(H3,16,18,19)
InChIKeySQEFTSZPQUIKDX-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.17
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111088587) has the molecular formula C13H22F2N6 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111088587
Molecular FormulaC13H22F2N6
Molecular Weight300.36 g/mol
Exact Mass300.19
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CN/C(N)=N/Cc1nccn1C(F)F
InChIInChI=1S/C13H22F2N6/c1-2-20-6-3-4-10(20)8-18-13(16)19-9-11-17-5-7-21(11)12(14)15/h5,7,10,12H,2-4,6,8-9H2,1H3,(H3,16,18,19)
InChIKeySQEFTSZPQUIKDX-UHFFFAOYSA-N
XLogP1.17
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.17
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261303
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120768
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049072
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 111601362
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050410
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111098004

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111088587) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CN/C(N)=N/Cc1nccn1C(F)F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is SQEFTSZPQUIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N6/c1-2-20-6-3-4-10(20)8-18-13(16)19-9-11-17-5-7-21(11)12(14)15/h5,7,10,12H,2-4,6,8-9H2,1H3,(H3,16,18,19).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 300.36 g/mol, XLogP of 1.17, 6 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-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111088587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).