2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C15H22F2IN3O — CID 120762442

IUPAC2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2CCCC(F)(F)C2)c1.I
InChIInChI=1S/C15H21F2N3O.HI/c1-21-13-6-2-5-12(8-13)20-14(18)19-10-11-4-3-7-15(16,17)9-11;/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H3,18,19,20);1H
InChIKeyDHEJITIUPBUKLN-UHFFFAOYSA-N
MW425.26 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 120762442) has the molecular formula C15H22F2IN3O and a molecular weight of 425.26 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID120762442
Molecular FormulaC15H22F2IN3O
Molecular Weight425.26 g/mol
Exact Mass425.08
IUPAC Name2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2CCCC(F)(F)C2)c1.I
InChIInChI=1S/C15H21F2N3O.HI/c1-21-13-6-2-5-12(8-13)20-14(18)19-10-11-4-3-7-15(16,17)9-11;/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H3,18,19,20);1H
InChIKeyDHEJITIUPBUKLN-UHFFFAOYSA-N
XLogP3.87
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.87
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-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[(3,3-difluorocyclopentyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 120665928
2-[(3,3-difluorocyclopentyl)methyl]-1-phenylguanidine
CID 120665916
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
1-(3-methoxyphenyl)-2-(6-thiaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122101583
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111030481
2-[2-cyclohexyl-2-(dimethylamino)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111056168
[2-(3,3-difluorocyclohexyl)-1-(3-methoxyphenyl)ethyl]hydrazine
CID 114225939
N-[3-[[amino-(3-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752271

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 120762442) is 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC2CCCC(F)(F)C2)c1.I.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is DHEJITIUPBUKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O.HI/c1-21-13-6-2-5-12(8-13)20-14(18)19-10-11-4-3-7-15(16,17)9-11;/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 425.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 120762442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).