1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C15H27F3N4 — CID 109496584

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4/c1-4-5-6-8-21(3)14(19-2)20-10-13-7-9-22(11-13)12-15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyGNXXCIWZQRHKML-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.34
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 109496584) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID109496584
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H27F3N4/c1-4-5-6-8-21(3)14(19-2)20-10-13-7-9-22(11-13)12-15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20)
InChIKeyGNXXCIWZQRHKML-UHFFFAOYSA-N
XLogP2.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 71931267
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 75462595
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
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
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109495910
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109495911

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 109496584) is 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C=CCCCN(C)/C(=N\C)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is GNXXCIWZQRHKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-4-5-6-8-21(3)14(19-2)20-10-13-7-9-22(11-13)12-15(16,17)18/h4,13H,1,5-12H2,2-3H3,(H,19,20).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109496584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).