1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 110973055

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C19H29F3N4O2/c1-2-23-18(24-8-5-9-26-10-12-27-13-11-26)25-14-16-6-3-4-7-17(16)28-15-19(20,21)22/h3-4,6-7H,2,5,8-15H2,1H3,(H2,23,24,25)
InChIKeySATSOWYQNSQELN-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.41
Rot. Bonds9

About 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 110973055) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID110973055
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCN1CCOCC1
InChIInChI=1S/C19H29F3N4O2/c1-2-23-18(24-8-5-9-26-10-12-27-13-11-26)25-14-16-6-3-4-7-17(16)28-15-19(20,21)22/h3-4,6-7H,2,5,8-15H2,1H3,(H2,23,24,25)
InChIKeySATSOWYQNSQELN-UHFFFAOYSA-N
XLogP2.41
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.41
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

2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111577506
1,3-diethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918578
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111388149
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine
CID 111228035
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110971489
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111147838
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946008
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188175

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 110973055) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is SATSOWYQNSQELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-2-23-18(24-8-5-9-26-10-12-27-13-11-26)25-14-16-6-3-4-7-17(16)28-15-19(20,21)22/h3-4,6-7H,2,5,8-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110973055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).