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

C19H30F3N5O — CID 111016829

IUPAC1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccnc2OCC(F)(F)F)NCC)CC1
InChIInChI=1S/C19H30F3N5O/c1-3-10-27-11-7-16(8-12-27)26-18(23-4-2)25-13-15-6-5-9-24-17(15)28-14-19(20,21)22/h5-6,9,16H,3-4,7-8,10-14H2,1-2H3,(H2,23,25,26)
InChIKeyDNIQJGWNXOFRLR-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.95
Rot. Bonds8

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

1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111016829) has the molecular formula C19H30F3N5O and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111016829
Molecular FormulaC19H30F3N5O
Molecular Weight401.48 g/mol
Exact Mass401.24
IUPAC Name1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/Cc2cccnc2OCC(F)(F)F)NCC)CC1
InChIInChI=1S/C19H30F3N5O/c1-3-10-27-11-7-16(8-12-27)26-18(23-4-2)25-13-15-6-5-9-24-17(15)28-14-19(20,21)22/h5-6,9,16H,3-4,7-8,10-14H2,1-2H3,(H2,23,25,26)
InChIKeyDNIQJGWNXOFRLR-UHFFFAOYSA-N
XLogP2.95
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Related Compounds

1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017615
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915036
1-cyclopropyl-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 110987740
1-(1-benzylpiperidin-4-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110985417
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methylcyclohexyl)guanidine
CID 111256837
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827221
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968268
1-(3-butoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111239339
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019956
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111954383
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171
1-cyclopentyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110989697

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111016829) is 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCCN1CCC(N/C(=N/Cc2cccnc2OCC(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is DNIQJGWNXOFRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O/c1-3-10-27-11-7-16(8-12-27)26-18(23-4-2)25-13-15-6-5-9-24-17(15)28-14-19(20,21)22/h5-6,9,16H,3-4,7-8,10-14H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 401.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111016829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).