1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C21H34F3N5O2 — CID 111935289

IUPAC1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H34F3N5O2/c1-4-25-20(28-14-18(11-16(2)3)29-7-9-30-10-8-29)27-13-17-5-6-26-19(12-17)31-15-21(22,23)24/h5-6,12,16,18H,4,7-11,13-15H2,1-3H3,(H2,25,27,28)
InChIKeyIVPGAXGCMSSUTK-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.82
Rot. Bonds10

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

1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111935289) has the molecular formula C21H34F3N5O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111935289
Molecular FormulaC21H34F3N5O2
Molecular Weight445.53 g/mol
Exact Mass445.27
IUPAC Name1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H34F3N5O2/c1-4-25-20(28-14-18(11-16(2)3)29-7-9-30-10-8-29)27-13-17-5-6-26-19(12-17)31-15-21(22,23)24/h5-6,12,16,18H,4,7-11,13-15H2,1-3H3,(H2,25,27,28)
InChIKeyIVPGAXGCMSSUTK-UHFFFAOYSA-N
XLogP2.82
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111935292
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111020732
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935688
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111316712
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111936097
1-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935295
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111934961
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111935126
N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379179
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111934960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111935289) is 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is IVPGAXGCMSSUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5O2/c1-4-25-20(28-14-18(11-16(2)3)29-7-9-30-10-8-29)27-13-17-5-6-26-19(12-17)31-15-21(22,23)24/h5-6,12,16,18H,4,7-11,13-15H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 445.53 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111935289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).