1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H29F2IN4 — CID 111903228

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H28F2N4.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-11-24(2)16-6-4-3-5-7-16;/h8-9,12,16H,3-7,10-11,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyVNBKLXJXUSPPMA-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111903228) has the molecular formula C18H29F2IN4 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111903228
Molecular FormulaC18H29F2IN4
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H28F2N4.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-11-24(2)16-6-4-3-5-7-16;/h8-9,12,16H,3-7,10-11,13H2,1-2H3,(H2,21,22,23);1H
InChIKeyVNBKLXJXUSPPMA-UHFFFAOYSA-N
XLogP3.51
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877735
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
1-(3-cyclohexyloxypropyl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111787025
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
CID 111843836
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111903228) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)C1CCCCC1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VNBKLXJXUSPPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-11-24(2)16-6-4-3-5-7-16;/h8-9,12,16H,3-7,10-11,13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111903228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).