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

C16H29F3N4 — CID 111836151

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H29F3N4/c1-3-20-15(21-10-9-14-7-5-4-6-8-14)22-11-12-23(2)13-16(17,18)19/h7H,3-6,8-13H2,1-2H3,(H2,20,21,22)
InChIKeyNXIUKVWESGFWFU-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.93
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 111836151) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID111836151
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CC(F)(F)F)NCCC1=CCCCC1
InChIInChI=1S/C16H29F3N4/c1-3-20-15(21-10-9-14-7-5-4-6-8-14)22-11-12-23(2)13-16(17,18)19/h7H,3-6,8-13H2,1-2H3,(H2,20,21,22)
InChIKeyNXIUKVWESGFWFU-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
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

3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377592
N-[2-(cyclohexen-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377593
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378511
N-[2-(cyclopenten-1-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378512
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379045
N'-[2-(cyclopenten-1-yl)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379046
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471598
1-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471599
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474726
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474727
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111208301

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 111836151) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CC(F)(F)F)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is NXIUKVWESGFWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-3-20-15(21-10-9-14-7-5-4-6-8-14)22-11-12-23(2)13-16(17,18)19/h7H,3-6,8-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.93, 8 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-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 111836151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).