1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C22H35F3N4O2 — CID 109461576

IUPAC1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H35F3N4O2/c1-3-26-21(28-19-6-4-7-20(16-19)31-15-5-14-30-2)27-11-8-18-9-12-29(13-10-18)17-22(23,24)25/h4,6-7,16,18H,3,5,8-15,17H2,1-2H3,(H2,26,27,28)
InChIKeyORVJSJNEUBFMRC-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.14
Rot. Bonds11

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

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 109461576) has the molecular formula C22H35F3N4O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID109461576
Molecular FormulaC22H35F3N4O2
Molecular Weight444.54 g/mol
Exact Mass444.27
IUPAC Name1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1cccc(OCCCOC)c1
InChIInChI=1S/C22H35F3N4O2/c1-3-26-21(28-19-6-4-7-20(16-19)31-15-5-14-30-2)27-11-8-18-9-12-29(13-10-18)17-22(23,24)25/h4,6-7,16,18H,3,5,8-15,17H2,1-2H3,(H2,26,27,28)
InChIKeyORVJSJNEUBFMRC-UHFFFAOYSA-N
XLogP4.14
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109460638
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460975
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109461673
1,2-diethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109461002
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109462515
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462047
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460131
N-cyclohexyl-3-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]propanamide
CID 109462226
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine
CID 109462526
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109460541
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109459912
tert-butyl N-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]carbamate
CID 109462220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 109461576) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCC1CCN(CC(F)(F)F)CC1)Nc1cccc(OCCCOC)c1.
What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is ORVJSJNEUBFMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O2/c1-3-26-21(28-19-6-4-7-20(16-19)31-15-5-14-30-2)27-11-8-18-9-12-29(13-10-18)17-22(23,24)25/h4,6-7,16,18H,3,5,8-15,17H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 444.54 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 109461576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).