1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C18H34F3IN4 — CID 109469256

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1.I
InChIInChI=1S/C18H33F3N4.HI/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21;/h15H,3-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyNIXSIIINRDYPGO-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.01
Rot. Bonds7

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 109469256) has the molecular formula C18H34F3IN4 and a molecular weight of 490.40 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID109469256
Molecular FormulaC18H34F3IN4
Molecular Weight490.40 g/mol
Exact Mass490.18
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1.I
InChIInChI=1S/C18H33F3N4.HI/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21;/h15H,3-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyNIXSIIINRDYPGO-UHFFFAOYSA-N
XLogP4.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 109469256) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCCC2CCN(CC(F)(F)F)CC2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is NIXSIIINRDYPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4.HI/c1-3-17(8-4-9-17)13-24-16(22-2)23-10-5-15-6-11-25(12-7-15)14-18(19,20)21;/h15H,3-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 490.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109469256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).