2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C19H29F3N4O — CID 111784401

IUPAC2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1C(F)(F)F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H29F3N4O/c1-14(2)26-11-8-15(9-12-26)25-18(23-3)24-10-13-27-17-7-5-4-6-16(17)19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyUJRPARVUUNHIKA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111784401) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111784401
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESC/N=C(\NCCOc1ccccc1C(F)(F)F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H29F3N4O/c1-14(2)26-11-8-15(9-12-26)25-18(23-3)24-10-13-27-17-7-5-4-6-16(17)19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyUJRPARVUUNHIKA-UHFFFAOYSA-N
XLogP3.12
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(2-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111765558
ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317455
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111780519
1-[2-(3-tert-butylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795623
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318488
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795725
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318474
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111784401) is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is C/N=C(\NCCOc1ccccc1C(F)(F)F)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is UJRPARVUUNHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-14(2)26-11-8-15(9-12-26)25-18(23-3)24-10-13-27-17-7-5-4-6-16(17)19(20,21)22/h4-7,14-15H,8-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 386.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111784401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).