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

C16H24F3N5O2 — CID 111050198

IUPAC1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCCN1CCOCC1
InChIInChI=1S/C16H24F3N5O2/c17-16(18,19)12-26-14-10-13(2-4-21-14)11-23-15(20)22-3-1-5-24-6-8-25-9-7-24/h2,4,10H,1,3,5-9,11-12H2,(H3,20,22,23)
InChIKeyJIDAPFGTBVDVFT-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.15
Rot. Bonds8

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

1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111050198) has the molecular formula C16H24F3N5O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111050198
Molecular FormulaC16H24F3N5O2
Molecular Weight375.40 g/mol
Exact Mass375.19
IUPAC Name1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCCN1CCOCC1
InChIInChI=1S/C16H24F3N5O2/c17-16(18,19)12-26-14-10-13(2-4-21-14)11-23-15(20)22-3-1-5-24-6-8-25-9-7-24/h2,4,10H,1,3,5-9,11-12H2,(H3,20,22,23)
InChIKeyJIDAPFGTBVDVFT-UHFFFAOYSA-N
XLogP1.15
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
1-(3-morpholin-4-ylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041217
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111088472
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110971489
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111068313
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111095727
1-(3-morpholin-4-ylpropyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111069355

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111050198) is 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is N/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is JIDAPFGTBVDVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2/c17-16(18,19)12-26-14-10-13(2-4-21-14)11-23-15(20)22-3-1-5-24-6-8-25-9-7-24/h2,4,10H,1,3,5-9,11-12H2,(H3,20,22,23).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 375.40 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).