1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C19H31F3N4O2 — CID 111715821

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C19H31F3N4O2/c1-4-23-18(26-12-16(6-8-27)9-14(2)3)25-11-15-5-7-24-17(10-15)28-13-19(20,21)22/h5,7,10,14,16,27H,4,6,8-9,11-13H2,1-3H3,(H2,23,25,26)
InChIKeyKGRJRNVEZPRXPC-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.12
Rot. Bonds11

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111715821) has the molecular formula C19H31F3N4O2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111715821
Molecular FormulaC19H31F3N4O2
Molecular Weight404.48 g/mol
Exact Mass404.24
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C19H31F3N4O2/c1-4-23-18(26-12-16(6-8-27)9-14(2)3)25-11-15-5-7-24-17(10-15)28-13-19(20,21)22/h5,7,10,14,16,27H,4,6,8-9,11-13H2,1-3H3,(H2,23,25,26)
InChIKeyKGRJRNVEZPRXPC-UHFFFAOYSA-N
XLogP3.12
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111935289
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712700
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111683576
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111712336
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110967602
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111170482
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111715821) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is KGRJRNVEZPRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2/c1-4-23-18(26-12-16(6-8-27)9-14(2)3)25-11-15-5-7-24-17(10-15)28-13-19(20,21)22/h5,7,10,14,16,27H,4,6,8-9,11-13H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 404.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111715821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).