2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

C20H31F3N4O2 — CID 109474015

IUPAC2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C20H31F3N4O2/c1-24-19(25-9-8-20(21,22)23)26-15-16-4-3-5-18(14-16)29-13-10-27(2)17-6-11-28-12-7-17/h3-5,14,17H,6-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyDBLXOPAWMOKSIV-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.79
Rot. Bonds9

About 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474015) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474015
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1cccc(OCCN(C)C2CCOCC2)c1
InChIInChI=1S/C20H31F3N4O2/c1-24-19(25-9-8-20(21,22)23)26-15-16-4-3-5-18(14-16)29-13-10-27(2)17-6-11-28-12-7-17/h3-5,14,17H,6-13,15H2,1-2H3,(H2,24,25,26)
InChIKeyDBLXOPAWMOKSIV-UHFFFAOYSA-N
XLogP2.79
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584484
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474015) is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1cccc(OCCN(C)C2CCOCC2)c1.
What is the InChIKey of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DBLXOPAWMOKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-24-19(25-9-8-20(21,22)23)26-15-16-4-3-5-18(14-16)29-13-10-27(2)17-6-11-28-12-7-17/h3-5,14,17H,6-13,15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 416.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).