1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C22H35F3N4O2 — CID 111297595

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C22H35F3N4O2/c1-5-26-21(27-13-17-10-11-29(14-17)15-22(23,24)25)28-16(4)18-8-9-19(30-6-2)20(12-18)31-7-3/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H2,26,27,28)
InChIKeyDFMHOHDUUUMVFD-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.98
Rot. Bonds10

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111297595) has the molecular formula C22H35F3N4O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111297595
Molecular FormulaC22H35F3N4O2
Molecular Weight444.54 g/mol
Exact Mass444.27
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C22H35F3N4O2/c1-5-26-21(27-13-17-10-11-29(14-17)15-22(23,24)25)28-16(4)18-8-9-19(30-6-2)20(12-18)31-7-3/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H2,26,27,28)
InChIKeyDFMHOHDUUUMVFD-UHFFFAOYSA-N
XLogP3.98
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111127316
1-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127315
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111574989
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111297687
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111298481
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111388338
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111402771
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111896439

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111297595) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is DFMHOHDUUUMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O2/c1-5-26-21(27-13-17-10-11-29(14-17)15-22(23,24)25)28-16(4)18-8-9-19(30-6-2)20(12-18)31-7-3/h8-9,12,16-17H,5-7,10-11,13-15H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 444.54 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111297595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).