2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

C22H32F3N3O2 — CID 111644422

IUPAC2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32F3N3O2/c1-26-20(27-10-3-11-30-15-17-6-12-29-13-7-17)28-16-21(8-9-21)18-4-2-5-19(14-18)22(23,24)25/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyJPADRSPXCWARBT-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.74
Rot. Bonds9

About 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (PubChem CID 111644422) has the molecular formula C22H32F3N3O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
PubChem CID111644422
Molecular FormulaC22H32F3N3O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Name2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32F3N3O2/c1-26-20(27-10-3-11-30-15-17-6-12-29-13-7-17)28-16-21(8-9-21)18-4-2-5-19(14-18)22(23,24)25/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,26,27,28)
InChIKeyJPADRSPXCWARBT-UHFFFAOYSA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.74
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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111643590
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111392423
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111392422
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111648240
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine (CID 111644422) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
The InChIKey is JPADRSPXCWARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N3O2/c1-26-20(27-10-3-11-30-15-17-6-12-29-13-7-17)28-16-21(8-9-21)18-4-2-5-19(14-18)22(23,24)25/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine?
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine has a molecular weight of 427.51 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111644422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).