1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C19H30F3N5O — CID 111316712

IUPAC1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H30F3N5O/c1-4-23-18(26-16-6-9-27(10-7-16)14(2)3)25-12-15-5-8-24-17(11-15)28-13-19(20,21)22/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3,(H2,23,25,26)
InChIKeyAYYXNBJFXPLVQF-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.95
Rot. Bonds7

About 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111316712) has the molecular formula C19H30F3N5O and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111316712
Molecular FormulaC19H30F3N5O
Molecular Weight401.48 g/mol
Exact Mass401.24
IUPAC Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C19H30F3N5O/c1-4-23-18(26-16-6-9-27(10-7-16)14(2)3)25-12-15-5-8-24-17(11-15)28-13-19(20,21)22/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3,(H2,23,25,26)
InChIKeyAYYXNBJFXPLVQF-UHFFFAOYSA-N
XLogP2.95
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318716
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-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111935289
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319060
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111838042
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111316712) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is AYYXNBJFXPLVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O/c1-4-23-18(26-16-6-9-27(10-7-16)14(2)3)25-12-15-5-8-24-17(11-15)28-13-19(20,21)22/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 401.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111316712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).