1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H23F3IN3O — CID 111986062

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-8-16(17,18)19)22-10-13-4-2-3-5-14(13)23-11-12-6-7-12;/h2-5,12H,6-11H2,1H3,(H2,20,21,22);1H
InChIKeyQNLKWYLUXCGOHN-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.71
Rot. Bonds7

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111986062) has the molecular formula C16H23F3IN3O and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111986062
Molecular FormulaC16H23F3IN3O
Molecular Weight457.28 g/mol
Exact Mass457.08
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccccc1OCC1CC1.I
InChIInChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-8-16(17,18)19)22-10-13-4-2-3-5-14(13)23-11-12-6-7-12;/h2-5,12H,6-11H2,1H3,(H2,20,21,22);1H
InChIKeyQNLKWYLUXCGOHN-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.71
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-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
1-butyl-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576783
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111577393
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111577792
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111577774

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111986062) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccccc1OCC1CC1.I.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is QNLKWYLUXCGOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.HI/c1-20-15(21-9-8-16(17,18)19)22-10-13-4-2-3-5-14(13)23-11-12-6-7-12;/h2-5,12H,6-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 457.28 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111986062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).