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

C17H29F3N4 — CID 111208771

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H29F3N4/c1-21-16(22-9-7-14-5-3-2-4-6-14)23-11-15-8-10-24(12-15)13-17(18,19)20/h5,15H,2-4,6-13H2,1H3,(H2,21,22,23)
InChIKeyHIPZDSPRDPZYPP-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.93
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111208771) has the molecular formula C17H29F3N4 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111208771
Molecular FormulaC17H29F3N4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(/NCCC1=CCCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H29F3N4/c1-21-16(22-9-7-14-5-3-2-4-6-14)23-11-15-8-10-24(12-15)13-17(18,19)20/h5,15H,2-4,6-13H2,1H3,(H2,21,22,23)
InChIKeyHIPZDSPRDPZYPP-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.93
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': '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;hydroiodide
CID 111208301
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]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]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111208771) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(/NCCC1=CCCCC1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is HIPZDSPRDPZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N4/c1-21-16(22-9-7-14-5-3-2-4-6-14)23-11-15-8-10-24(12-15)13-17(18,19)20/h5,15H,2-4,6-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 346.44 g/mol, XLogP of 2.93, 6 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]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).