2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H28F3N3O3 — CID 111646662

IUPAC2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H28F3N3O3/c1-23-18(24-8-2-9-26-12-16-7-10-27-13-16)25-11-15-3-5-17(6-4-15)28-14-19(20,21)22/h3-6,16H,2,7-14H2,1H3,(H2,23,24,25)
InChIKeyPWFCLIYREWBGCL-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.74
Rot. Bonds10

About 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111646662) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111646662
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H28F3N3O3/c1-23-18(24-8-2-9-26-12-16-7-10-27-13-16)25-11-15-3-5-17(6-4-15)28-14-19(20,21)22/h3-6,16H,2,7-14H2,1H3,(H2,23,24,25)
InChIKeyPWFCLIYREWBGCL-UHFFFAOYSA-N
XLogP2.74
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.74
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-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648403
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645744
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648217
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646959
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644017
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111646662) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is PWFCLIYREWBGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O3/c1-23-18(24-8-2-9-26-12-16-7-10-27-13-16)25-11-15-3-5-17(6-4-15)28-14-19(20,21)22/h3-6,16H,2,7-14H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 403.45 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111646662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).