1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

C19H27F3N4O2 — CID 111146945

IUPAC1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H27F3N4O2/c1-2-23-18(24-9-5-12-26-11-4-8-17(26)27)25-10-13-28-16-7-3-6-15(14-16)19(20,21)22/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,23,24,25)
InChIKeyAWYHIJOKWZGZPG-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.65
Rot. Bonds9

About 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine

1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111146945) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111146945
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H27F3N4O2/c1-2-23-18(24-9-5-12-26-11-4-8-17(26)27)25-10-13-28-16-7-3-6-15(14-16)19(20,21)22/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,23,24,25)
InChIKeyAWYHIJOKWZGZPG-UHFFFAOYSA-N
XLogP2.65
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.65
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'}

Analyze 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]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

Related Compounds

1-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111835157
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111792626
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796399
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838631
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146674
N-[2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111927018
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111148088
2-[[ethylamino-[2-[3-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111365563
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347964
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111146945) is 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is AWYHIJOKWZGZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-2-23-18(24-9-5-12-26-11-4-8-17(26)27)25-10-13-28-16-7-3-6-15(14-16)19(20,21)22/h3,6-7,14H,2,4-5,8-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 400.45 g/mol, XLogP of 2.65, 9 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-oxopyrrolidin-1-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111146945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).