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

C18H32F3IN4 — CID 111208301

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H31F3N4.HI/c1-2-22-17(23-10-8-15-6-4-3-5-7-15)24-12-16-9-11-25(13-16)14-18(19,20)21;/h6,16H,2-5,7-14H2,1H3,(H2,22,23,24);1H
InChIKeySYUBGDYZDBVXSW-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.93
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111208301) has the molecular formula C18H32F3IN4 and a molecular weight of 488.38 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111208301
Molecular FormulaC18H32F3IN4
Molecular Weight488.38 g/mol
Exact Mass488.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H31F3N4.HI/c1-2-22-17(23-10-8-15-6-4-3-5-7-15)24-12-16-9-11-25(13-16)14-18(19,20)21;/h6,16H,2-5,7-14H2,1H3,(H2,22,23,24);1H
InChIKeySYUBGDYZDBVXSW-UHFFFAOYSA-N
XLogP3.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109483218
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109483219
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109484486
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109484487
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111208302
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111208770
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111208771
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111209105
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111209106
2-[2-(Cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111209107
2-[2-(Cyclohexen-1-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111209108
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111209155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111208301) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is SYUBGDYZDBVXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4.HI/c1-2-22-17(23-10-8-15-6-4-3-5-7-15)24-12-16-9-11-25(13-16)14-18(19,20)21;/h6,16H,2-5,7-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111208301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).