2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C18H28F3IN4 — CID 111986358

IUPAC2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C18H27F3N4.HI/c1-2-22-17(23-11-10-18(19,20)21)24-13-16-9-6-12-25(16)14-15-7-4-3-5-8-15;/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,22,23,24);1H
InChIKeyMSWYUOCHJFJXRD-UHFFFAOYSA-N
MW484.35 g/mol
LogP3.78
Rot. Bonds7

About 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111986358) has the molecular formula C18H28F3IN4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111986358
Molecular FormulaC18H28F3IN4
Molecular Weight484.35 g/mol
Exact Mass484.13
IUPAC Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCC(F)(F)F.I
InChIInChI=1S/C18H27F3N4.HI/c1-2-22-17(23-11-10-18(19,20)21)24-13-16-9-6-12-25(16)14-15-7-4-3-5-8-15;/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,22,23,24);1H
InChIKeyMSWYUOCHJFJXRD-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111583708
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
CID 111583996
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473183
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111583771
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111583784

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111986358) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is MSWYUOCHJFJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4.HI/c1-2-22-17(23-11-10-18(19,20)21)24-13-16-9-6-12-25(16)14-15-7-4-3-5-8-15;/h3-5,7-8,16H,2,6,9-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 484.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111986358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).