1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C16H22F3N3O — CID 109471275

IUPAC1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C16H22F3N3O/c1-20-14(21-10-9-16(17,18)19)22-11-15(7-8-15)12-5-3-4-6-13(12)23-2/h3-6H,7-11H2,1-2H3,(H2,20,21,22)
InChIKeyLAZWWJYBKGJEKU-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.84
Rot. Bonds6

About 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471275) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471275
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2ccccc2OC)CC1
InChIInChI=1S/C16H22F3N3O/c1-20-14(21-10-9-16(17,18)19)22-11-15(7-8-15)12-5-3-4-6-13(12)23-2/h3-6H,7-11H2,1-2H3,(H2,20,21,22)
InChIKeyLAZWWJYBKGJEKU-UHFFFAOYSA-N
XLogP2.84
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.84
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'}

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Related Compounds

1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111987512
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401869
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473075
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111796208
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949244
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 109407728
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111532125
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471903

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471275) is 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(c2ccccc2OC)CC1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is LAZWWJYBKGJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-20-14(21-10-9-16(17,18)19)22-11-15(7-8-15)12-5-3-4-6-13(12)23-2/h3-6H,7-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 329.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).