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

C16H29F3N4 — CID 109499412

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC
InChIInChI=1S/C16H29F3N4/c1-4-6-7-9-22(3)15(20-5-2)21-11-14-8-10-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyPNVOXLJOIJVMQK-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.73
Rot. Bonds8

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

3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 109499412) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID109499412
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC
InChIInChI=1S/C16H29F3N4/c1-4-6-7-9-22(3)15(20-5-2)21-11-14-8-10-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyPNVOXLJOIJVMQK-UHFFFAOYSA-N
XLogP2.73
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.73
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'}

Analyze 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109482925
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
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109484053
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109484486

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 109499412) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C=CCCCN(C)/C(=N/CC1CCN(CC(F)(F)F)C1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is PNVOXLJOIJVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-4-6-7-9-22(3)15(20-5-2)21-11-14-8-10-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21).
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109499412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).