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

C16H32F3IN4O — CID 111239512

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-3-4-9-24-10-5-7-21-15(20-2)22-11-14-6-8-23(12-14)13-16(17,18)19;/h14H,3-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyOXLKWBOGYISTFC-UHFFFAOYSA-N
MW480.36 g/mol
LogP2.86
Rot. Bonds10

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

1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111239512) has the molecular formula C16H32F3IN4O and a molecular weight of 480.36 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111239512
Molecular FormulaC16H32F3IN4O
Molecular Weight480.36 g/mol
Exact Mass480.16
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H31F3N4O.HI/c1-3-4-9-24-10-5-7-21-15(20-2)22-11-14-6-8-23(12-14)13-16(17,18)19;/h14H,3-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyOXLKWBOGYISTFC-UHFFFAOYSA-N
XLogP2.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 52.86
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)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111239512) is 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is OXLKWBOGYISTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O.HI/c1-3-4-9-24-10-5-7-21-15(20-2)22-11-14-6-8-23(12-14)13-16(17,18)19;/h14H,3-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111239512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).