1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C16H25F3IN3O — CID 111267700

IUPAC1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C16H24F3N3O.HI/c1-3-4-9-23-10-8-21-15(20-2)22-12-13-6-5-7-14(11-13)16(17,18)19;/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyUWCNFCWOEDRVFL-UHFFFAOYSA-N
MW459.29 g/mol
LogP3.81
Rot. Bonds8

About 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111267700) has the molecular formula C16H25F3IN3O and a molecular weight of 459.29 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111267700
Molecular FormulaC16H25F3IN3O
Molecular Weight459.29 g/mol
Exact Mass459.10
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C16H24F3N3O.HI/c1-3-4-9-23-10-8-21-15(20-2)22-12-13-6-5-7-14(11-13)16(17,18)19;/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyUWCNFCWOEDRVFL-UHFFFAOYSA-N
XLogP3.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111693150
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401963
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111267700) is 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCN/C(=N\C)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UWCNFCWOEDRVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O.HI/c1-3-4-9-23-10-8-21-15(20-2)22-12-13-6-5-7-14(11-13)16(17,18)19;/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 459.29 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111267700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).