1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C19H36F3N5O — CID 111968097

IUPAC1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5O/c1-2-23-18(24-7-3-9-26-12-14-28-15-13-26)25-8-4-17-5-10-27(11-6-17)16-19(20,21)22/h17H,2-16H2,1H3,(H2,23,24,25)
InChIKeyOECQDZQGIRAGNA-UHFFFAOYSA-N
MW407.53 g/mol
LogP1.93
Rot. Bonds9

About 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968097) has the molecular formula C19H36F3N5O and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968097
Molecular FormulaC19H36F3N5O
Molecular Weight407.53 g/mol
Exact Mass407.29
IUPAC Name1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H36F3N5O/c1-2-23-18(24-7-3-9-26-12-14-28-15-13-26)25-8-4-17-5-10-27(11-6-17)16-19(20,21)22/h17H,2-16H2,1H3,(H2,23,24,25)
InChIKeyOECQDZQGIRAGNA-UHFFFAOYSA-N
XLogP1.93
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968097) is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is OECQDZQGIRAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O/c1-2-23-18(24-7-3-9-26-12-14-28-15-13-26)25-8-4-17-5-10-27(11-6-17)16-19(20,21)22/h17H,2-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 407.53 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).