1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C17H34F3IN4O — CID 111238822

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I
InChIInChI=1S/C17H33F3N4O.HI/c1-3-5-10-25-11-6-8-22-16(21-4-2)23-12-15-7-9-24(13-15)14-17(18,19)20;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeySGGQNLIGBBSGQO-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.25
Rot. Bonds11

About 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111238822) has the molecular formula C17H34F3IN4O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111238822
Molecular FormulaC17H34F3IN4O
Molecular Weight494.38 g/mol
Exact Mass494.17
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I
InChIInChI=1S/C17H33F3N4O.HI/c1-3-5-10-25-11-6-8-22-16(21-4-2)23-12-15-7-9-24(13-15)14-17(18,19)20;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeySGGQNLIGBBSGQO-UHFFFAOYSA-N
XLogP3.25
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111238822) is 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is SGGQNLIGBBSGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O.HI/c1-3-5-10-25-11-6-8-22-16(21-4-2)23-12-15-7-9-24(13-15)14-17(18,19)20;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111238822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).