N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H34F3IN4O — CID 109379369

IUPACN'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CCOCC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4O.HI/c1-4-22-16(23-14-17(6-7-17)8-13-26-5-2)25-11-9-24(10-12-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyJLISNIUADFCRMD-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.35
Rot. Bonds8

About N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379369) has the molecular formula C18H34F3IN4O and a molecular weight of 506.40 g/mol. Its IUPAC name is N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379369
Molecular FormulaC18H34F3IN4O
Molecular Weight506.40 g/mol
Exact Mass506.17
IUPAC NameN'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(CCOCC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H33F3N4O.HI/c1-4-22-16(23-14-17(6-7-17)8-13-26-5-2)25-11-9-24(10-12-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H
InChIKeyJLISNIUADFCRMD-UHFFFAOYSA-N
XLogP3.35
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379369) is N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(CCOCC)CC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is JLISNIUADFCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O.HI/c1-4-22-16(23-14-17(6-7-17)8-13-26-5-2)25-11-9-24(10-12-25)15(3)18(19,20)21;/h15H,4-14H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 506.40 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).