1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H26F3IN4O — CID 111847808

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-13-8-9-25(12-13)15-6-7-15)24-11-14-4-2-3-5-16(14)26-18(19,20)21;/h2-5,13,15H,6-12H2,1H3,(H2,22,23,24);1H
InChIKeyDKIXOZUQXDJNRH-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.35
Rot. Bonds6

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111847808) has the molecular formula C18H26F3IN4O and a molecular weight of 498.33 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111847808
Molecular FormulaC18H26F3IN4O
Molecular Weight498.33 g/mol
Exact Mass498.11
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)(F)F)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-13-8-9-25(12-13)15-6-7-15)24-11-14-4-2-3-5-16(14)26-18(19,20)21;/h2-5,13,15H,6-12H2,1H3,(H2,22,23,24);1H
InChIKeyDKIXOZUQXDJNRH-UHFFFAOYSA-N
XLogP3.35
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848068
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848514
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258792
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559487
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111313925
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111881548
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898248

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111847808) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)(F)F)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DKIXOZUQXDJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O.HI/c1-22-17(23-10-13-8-9-25(12-13)15-6-7-15)24-11-14-4-2-3-5-16(14)26-18(19,20)21;/h2-5,13,15H,6-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).