1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C17H31F3N4O — CID 111968355

IUPAC1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O/c1-2-21-16(23-12-15-4-3-11-25-15)22-8-5-14-6-9-24(10-7-14)13-17(18,19)20/h14-15H,2-13H2,1H3,(H2,21,22,23)
InChIKeyNSEVZEXXBBKIAW-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.38
Rot. Bonds7

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

1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968355) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968355
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC Name1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H31F3N4O/c1-2-21-16(23-12-15-4-3-11-25-15)22-8-5-14-6-9-24(10-7-14)13-17(18,19)20/h14-15H,2-13H2,1H3,(H2,21,22,23)
InChIKeyNSEVZEXXBBKIAW-UHFFFAOYSA-N
XLogP2.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111834977
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139082
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111136824

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968355) is 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CC1CCCO1)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is NSEVZEXXBBKIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O/c1-2-21-16(23-12-15-4-3-11-25-15)22-8-5-14-6-9-24(10-7-14)13-17(18,19)20/h14-15H,2-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 364.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).