1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H28F3IN4O — CID 109471708

IUPAC1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-2-18-13(20-7-5-14(15,16)17)19-6-3-4-8-21-9-11-22-12-10-21;/h2-12H2,1H3,(H2,18,19,20);1H
InChIKeyGOUIIFQAAJIINY-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.22
Rot. Bonds8

About 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471708) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471708
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-2-18-13(20-7-5-14(15,16)17)19-6-3-4-8-21-9-11-22-12-10-21;/h2-12H2,1H3,(H2,18,19,20);1H
InChIKeyGOUIIFQAAJIINY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376246
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N-(3-ethoxypropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376470
N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376630
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471708) is 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GOUIIFQAAJIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-2-18-13(20-7-5-14(15,16)17)19-6-3-4-8-21-9-11-22-12-10-21;/h2-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-(4-morpholin-4-ylbutyl)-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-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).