2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C18H22F2IN3O — CID 110062382

IUPAC2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2ccccc2OC(F)F)cc1C.I
InChIInChI=1S/C18H21F2N3O.HI/c1-12-7-8-15(11-13(12)2)23-18(21)22-10-9-14-5-3-4-6-16(14)24-17(19)20;/h3-8,11,17H,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyHSIDJAOFRSKZCD-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.49
Rot. Bonds6

About 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 110062382) has the molecular formula C18H22F2IN3O and a molecular weight of 461.29 g/mol. Its IUPAC name is 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID110062382
Molecular FormulaC18H22F2IN3O
Molecular Weight461.29 g/mol
Exact Mass461.08
IUPAC Name2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2ccccc2OC(F)F)cc1C.I
InChIInChI=1S/C18H21F2N3O.HI/c1-12-7-8-15(11-13(12)2)23-18(21)22-10-9-14-5-3-4-6-16(14)24-17(19)20;/h3-8,11,17H,9-10H2,1-2H3,(H3,21,22,23);1H
InChIKeyHSIDJAOFRSKZCD-UHFFFAOYSA-N
XLogP4.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 54.49
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

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111096797
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062319
1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062321
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1,1-diethylguanidine;hydroiodide
CID 110062384
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 110062382) is 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCc2ccccc2OC(F)F)cc1C.I.
What is the InChIKey of 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is HSIDJAOFRSKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O.HI/c1-12-7-8-15(11-13(12)2)23-18(21)22-10-9-14-5-3-4-6-16(14)24-17(19)20;/h3-8,11,17H,9-10H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 461.29 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 110062382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).