4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide

C19H28F3N3O2 — CID 111959457

IUPAC4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCC(OCC)CC1
InChIInChI=1S/C19H28F3N3O2/c1-3-23-18(25-10-8-16(9-11-25)26-4-2)24-13-15-6-5-7-17(12-15)27-14-19(20,21)22/h5-7,12,16H,3-4,8-11,13-14H2,1-2H3,(H,23,24)
InChIKeyWVHQDSNAQNEZNQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.59
Rot. Bonds7

About 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide

4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111959457) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111959457
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCC(OCC)CC1
InChIInChI=1S/C19H28F3N3O2/c1-3-23-18(25-10-8-16(9-11-25)26-4-2)24-13-15-6-5-7-17(12-15)27-14-19(20,21)22/h5-7,12,16H,3-4,8-11,13-14H2,1-2H3,(H,23,24)
InChIKeyWVHQDSNAQNEZNQ-UHFFFAOYSA-N
XLogP3.59
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111958927
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
4-ethoxy-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959876
4-ethoxy-N-ethyl-N'-[2-(3-methoxyphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959158
4-ethoxy-N-ethyl-N'-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960810
N'-[2-(3-bromophenoxy)ethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958879

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide (CID 111959457) is 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide is CCN/C(=N\Cc1cccc(OCC(F)(F)F)c1)N1CCC(OCC)CC1.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is WVHQDSNAQNEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-3-23-18(25-10-8-16(9-11-25)26-4-2)24-13-15-6-5-7-17(12-15)27-14-19(20,21)22/h5-7,12,16H,3-4,8-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide?
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 387.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111959457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).