1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C12H24F3IN4 — CID 111833888

IUPAC1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H23F3N4.HI/c1-16-11(18-10-5-3-4-6-10)17-7-8-19(2)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyBNBVUHZIICWEAM-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.21
Rot. Bonds5

About 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111833888) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111833888
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H23F3N4.HI/c1-16-11(18-10-5-3-4-6-10)17-7-8-19(2)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyBNBVUHZIICWEAM-UHFFFAOYSA-N
XLogP2.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.21
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'}

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Related Compounds

ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111838339
1-[2-[butyl(methyl)amino]ethyl]-3-cyclopentyl-2-methylguanidine
CID 111779651
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-cyclopentyl-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 110991153
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111962650
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine;hydroiodide
CID 119116671
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-[2-[benzyl(methyl)amino]ethyl]-3-cyclohexyl-2-methylguanidine
CID 110956986
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111397727
1-cyclopentyl-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]guanidine
CID 119116672
1-cyclohexyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 110958536
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836156

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111833888) is 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is BNBVUHZIICWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-16-11(18-10-5-3-4-6-10)17-7-8-19(2)9-12(13,14)15;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111833888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).