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

C17H32F3IN4 — CID 109470892

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H31F3N4.HI/c1-3-16(7-5-8-16)12-23-15(21-4-2)22-10-14-6-9-24(11-14)13-17(18,19)20;/h14H,3-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyUWLUWPRHEQSPFR-UHFFFAOYSA-N
MW476.37 g/mol
LogP3.62
Rot. Bonds7

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

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109470892) has the molecular formula C17H32F3IN4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID109470892
Molecular FormulaC17H32F3IN4
Molecular Weight476.37 g/mol
Exact Mass476.16
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H31F3N4.HI/c1-3-16(7-5-8-16)12-23-15(21-4-2)22-10-14-6-9-24(11-14)13-17(18,19)20;/h14H,3-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyUWLUWPRHEQSPFR-UHFFFAOYSA-N
XLogP3.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.62
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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Related Compounds

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111003932
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111713157
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111320068
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111656907
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716
1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111953176
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
1-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127315
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 109470892) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NCC1CCN(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]methyl]guanidine;hydroiodide?
The InChIKey is UWLUWPRHEQSPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4.HI/c1-3-16(7-5-8-16)12-23-15(21-4-2)22-10-14-6-9-24(11-14)13-17(18,19)20;/h14H,3-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 476.37 g/mol, XLogP of 3.62, 7 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]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).