1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 111847903

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-14-12-26(13-15(2)27-14)10-6-9-24-18(23-3)25-11-16-7-4-5-8-17(16)28-19(20,21)22/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyVIGVQWKXKMLJKX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.75
Rot. Bonds7

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847903) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847903
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H29F3N4O2/c1-14-12-26(13-15(2)27-14)10-6-9-24-18(23-3)25-11-16-7-4-5-8-17(16)28-19(20,21)22/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H2,23,24,25)
InChIKeyVIGVQWKXKMLJKX-UHFFFAOYSA-N
XLogP2.75
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111878160
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258542
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111708778
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682386
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847903) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCN1CC(C)OC(C)C1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is VIGVQWKXKMLJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-14-12-26(13-15(2)27-14)10-6-9-24-18(23-3)25-11-16-7-4-5-8-17(16)28-19(20,21)22/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).