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

C20H24F3IN4O2 — CID 110028833

IUPAC2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCC(O)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H23F3N4O2.HI/c21-20(22,23)29-18-8-4-3-7-17(18)26-19(24)25-11-14-5-1-2-6-15(14)12-27-10-9-16(28)13-27;/h1-8,16,28H,9-13H2,(H3,24,25,26);1H
InChIKeyUDDKMOJJPUUKJX-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.70
Rot. Bonds6

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

2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110028833) has the molecular formula C20H24F3IN4O2 and a molecular weight of 536.34 g/mol. Its IUPAC name is 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110028833
Molecular FormulaC20H24F3IN4O2
Molecular Weight536.34 g/mol
Exact Mass536.09
IUPAC Name2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1CN1CCC(O)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H23F3N4O2.HI/c21-20(22,23)29-18-8-4-3-7-17(18)26-19(24)25-11-14-5-1-2-6-15(14)12-27-10-9-16(28)13-27;/h1-8,16,28H,9-13H2,(H3,24,25,26);1H
InChIKeyUDDKMOJJPUUKJX-UHFFFAOYSA-N
XLogP3.70
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111803748
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
1-(2-methoxyphenyl)-2-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111061867
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111824004
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110028833) is 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1CN1CCC(O)C1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is UDDKMOJJPUUKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.HI/c21-20(22,23)29-18-8-4-3-7-17(18)26-19(24)25-11-14-5-1-2-6-15(14)12-27-10-9-16(28)13-27;/h1-8,16,28H,9-13H2,(H3,24,25,26);1H.
What are the key properties of 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).