1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C18H31F3N6O — CID 111416297

IUPAC1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C18H31F3N6O/c1-3-22-16(25-10-14-27-11-5-4-6-12-27)24-8-7-17(28,18(19,20)21)15-23-9-13-26(15)2/h9,13,28H,3-8,10-12,14H2,1-2H3,(H2,22,24,25)
InChIKeyYNKNTEFRALZHRS-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.60
Rot. Bonds8

About 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111416297) has the molecular formula C18H31F3N6O and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111416297
Molecular FormulaC18H31F3N6O
Molecular Weight404.48 g/mol
Exact Mass404.25
IUPAC Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCN1CCCCC1
InChIInChI=1S/C18H31F3N6O/c1-3-22-16(25-10-14-27-11-5-4-6-12-27)24-8-7-17(28,18(19,20)21)15-23-9-13-26(15)2/h9,13,28H,3-8,10-12,14H2,1-2H3,(H2,22,24,25)
InChIKeyYNKNTEFRALZHRS-UHFFFAOYSA-N
XLogP1.60
TPSA77.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.60
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111416297) is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is YNKNTEFRALZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N6O/c1-3-22-16(25-10-14-27-11-5-4-6-12-27)24-8-7-17(28,18(19,20)21)15-23-9-13-26(15)2/h9,13,28H,3-8,10-12,14H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 404.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111416297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).