4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

C19H26F2IN5 — CID 111153035

IUPAC4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H25F2N5.HI/c1-22-19(24-14-17-23-9-12-26(17)18(20)21)25-10-7-16(8-11-25)13-15-5-3-2-4-6-15;/h2-6,9,12,16,18H,7-8,10-11,13-14H2,1H3,(H,22,24);1H
InChIKeyKKVLYFJVEIHMJD-UHFFFAOYSA-N
MW489.35 g/mol
LogP3.93
Rot. Bonds5

About 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide

4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111153035) has the molecular formula C19H26F2IN5 and a molecular weight of 489.35 g/mol. Its IUPAC name is 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111153035
Molecular FormulaC19H26F2IN5
Molecular Weight489.35 g/mol
Exact Mass489.12
IUPAC Name4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H25F2N5.HI/c1-22-19(24-14-17-23-9-12-26(17)18(20)21)25-10-7-16(8-11-25)13-15-5-3-2-4-6-15;/h2-6,9,12,16,18H,7-8,10-11,13-14H2,1H3,(H,22,24);1H
InChIKeyKKVLYFJVEIHMJD-UHFFFAOYSA-N
XLogP3.93
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
4-benzyl-N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]piperidine-1-carboximidamide
CID 119130170
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide
CID 111153004
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479477
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144648
N-[(1-benzylimidazol-2-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111465680
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484647
4-(5-chloro-2-methylphenyl)-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264316
3-benzyl-N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111724887
4-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111152730

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide (CID 111153035) is 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is KKVLYFJVEIHMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5.HI/c1-22-19(24-14-17-23-9-12-26(17)18(20)21)25-10-7-16(8-11-25)13-15-5-3-2-4-6-15;/h2-6,9,12,16,18H,7-8,10-11,13-14H2,1H3,(H,22,24);1H.
What are the key properties of 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide?
4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 489.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111153035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).