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

C16H30F3IN4 — CID 109468598

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4.HI/c1-3-15(7-5-8-15)11-21-14(20-4-2)22-13-6-9-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyHWVPLGSEAODTFL-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.38
Rot. Bonds6

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 109468598) has the molecular formula C16H30F3IN4 and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID109468598
Molecular FormulaC16H30F3IN4
Molecular Weight462.34 g/mol
Exact Mass462.15
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4.HI/c1-3-15(7-5-8-15)11-21-14(20-4-2)22-13-6-9-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H
InChIKeyHWVPLGSEAODTFL-UHFFFAOYSA-N
XLogP3.38
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.38
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-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 109468598) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is HWVPLGSEAODTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4.HI/c1-3-15(7-5-8-15)11-21-14(20-4-2)22-13-6-9-23(10-13)12-16(17,18)19;/h13H,3-12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 109468598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).