1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H31F3N4O — CID 111915177

IUPAC1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCOCCc1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H31F3N4O/c1-2-24-19(26-18-9-12-27(15-18)16-20(21,22)23)25-11-6-13-28-14-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,24,25,26)
InChIKeyDZJKDDYLBMPNKC-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.83
Rot. Bonds10

About 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915177) has the molecular formula C20H31F3N4O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915177
Molecular FormulaC20H31F3N4O
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCCOCCc1ccccc1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H31F3N4O/c1-2-24-19(26-18-9-12-27(15-18)16-20(21,22)23)25-11-6-13-28-14-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,24,25,26)
InChIKeyDZJKDDYLBMPNKC-UHFFFAOYSA-N
XLogP2.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.83
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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Related Compounds

1-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111357789
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109417005
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111904879
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915177) is 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCCOCCc1ccccc1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is DZJKDDYLBMPNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O/c1-2-24-19(26-18-9-12-27(15-18)16-20(21,22)23)25-11-6-13-28-14-10-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 400.49 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).