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

C19H33F2IN6 — CID 111292612

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H32F2N6.HI/c1-22-18(24-14-16-23-10-13-27(16)17(20)21)25-15-19(8-4-2-5-9-19)26-11-6-3-7-12-26;/h10,13,17H,2-9,11-12,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyOJAYFBXZAVLLCP-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.75
Rot. Bonds6

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292612) has the molecular formula C19H33F2IN6 and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292612
Molecular FormulaC19H33F2IN6
Molecular Weight510.42 g/mol
Exact Mass510.18
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H32F2N6.HI/c1-22-18(24-14-16-23-10-13-27(16)17(20)21)25-15-19(8-4-2-5-9-19)26-11-6-3-7-12-26;/h10,13,17H,2-9,11-12,14-15H2,1H3,(H2,22,24,25);1H
InChIKeyOJAYFBXZAVLLCP-UHFFFAOYSA-N
XLogP3.75
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771490
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111020356
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111514528
1-(3-cyclopentylpropyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111946466
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111989561
1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111608667
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292642
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256676
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111930271
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315173
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292612) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nccn1C(F)F)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is OJAYFBXZAVLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2N6.HI/c1-22-18(24-14-16-23-10-13-27(16)17(20)21)25-15-19(8-4-2-5-9-19)26-11-6-3-7-12-26;/h10,13,17H,2-9,11-12,14-15H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).