1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H28F3IN4O — CID 109473994

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-3-18-13(19-7-6-14(15,16)17)20-11-12-5-4-8-21(12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPVUCMPTXLZHBQH-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.22
Rot. Bonds8

About 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473994) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473994
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CCOC)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-3-18-13(19-7-6-14(15,16)17)20-11-12-5-4-8-21(12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPVUCMPTXLZHBQH-UHFFFAOYSA-N
XLogP2.22
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377088
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377089
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378793
N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378794
1-[2-[Cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471888
1-[2-[Cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471889
1-[[1-(2-Methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472468
1-[[1-(2-Methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472469
1-Ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472984
1-[2-[2-Methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473508
1-[2-[2-Methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473509
1-Ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473994) is 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CCOC)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PVUCMPTXLZHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-3-18-13(19-7-6-14(15,16)17)20-11-12-5-4-8-21(12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).