1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C17H26F3IN4O — CID 111048087

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-2-24-8-4-6-14(24)11-23-16(21)22-10-13-5-3-7-15(9-13)25-12-17(18,19)20;/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H3,21,22,23);1H
InChIKeyGOAGBXRZVRZQGR-UHFFFAOYSA-N
MW486.32 g/mol
LogP3.13
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111048087) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111048087
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)(F)F)c1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-2-24-8-4-6-14(24)11-23-16(21)22-10-13-5-3-7-15(9-13)25-12-17(18,19)20;/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H3,21,22,23);1H
InChIKeyGOAGBXRZVRZQGR-UHFFFAOYSA-N
XLogP3.13
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.13
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-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111098004
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050410
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111047625
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111024399
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805061
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817052
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111048087) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/Cc1cccc(OCC(F)(F)F)c1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GOAGBXRZVRZQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-2-24-8-4-6-14(24)11-23-16(21)22-10-13-5-3-7-15(9-13)25-12-17(18,19)20;/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111048087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).