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

C17H33F3N4O — CID 111238823

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC
InChIInChI=1S/C17H33F3N4O/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)
InChIKeyZKKAZIZWYDCIMB-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.63
Rot. Bonds11

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

1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111238823) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111238823
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC
InChIInChI=1S/C17H33F3N4O/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)
InChIKeyZKKAZIZWYDCIMB-UHFFFAOYSA-N
XLogP2.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.63
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)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111238823) is 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCCCOCCCN/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is ZKKAZIZWYDCIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/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).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.63, 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 is sourced from PubChem (CID 111238823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).