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

C16H31F3N4O — CID 111239513

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4O/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)
InChIKeyGKKXAEAKEMGSBT-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.24
Rot. Bonds10

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

1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111239513) has the molecular formula C16H31F3N4O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111239513
Molecular FormulaC16H31F3N4O
Molecular Weight352.45 g/mol
Exact Mass352.24
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H31F3N4O/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)
InChIKeyGKKXAEAKEMGSBT-UHFFFAOYSA-N
XLogP2.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.24
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'}

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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?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111239513) is 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCCCOCCCN/C(=N\C)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is GKKXAEAKEMGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O/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).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 352.45 g/mol, XLogP of 2.24, 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 is sourced from PubChem (CID 111239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).