1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C19H29F3N4O — CID 111968475

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H29F3N4O/c1-23-18(25-13-16-3-5-17(27-2)6-4-16)24-10-7-15-8-11-26(12-9-15)14-19(20,21)22/h3-6,15H,7-14H2,1-2H3,(H2,23,24,25)
InChIKeyBUBXBQQMMWTUBP-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.02
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968475) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968475
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCc1ccc(OC)cc1
InChIInChI=1S/C19H29F3N4O/c1-23-18(25-13-16-3-5-17(27-2)6-4-16)24-10-7-15-8-11-26(12-9-15)14-19(20,21)22/h3-6,15H,7-14H2,1-2H3,(H2,23,24,25)
InChIKeyBUBXBQQMMWTUBP-UHFFFAOYSA-N
XLogP3.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111183724
1-(2-cyclopropylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111604779
2-methyl-1-(naphthalen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111998688
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968515
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111410760
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968431
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762074
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969094
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786902

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968475) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is BUBXBQQMMWTUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-23-18(25-13-16-3-5-17(27-2)6-4-16)24-10-7-15-8-11-26(12-9-15)14-19(20,21)22/h3-6,15H,7-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 386.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).