N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H32F3IN4O2 — CID 109377736

IUPACN-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-4-20-15(21-6-5-11-25-13-12-24-3)23-9-7-22(8-10-23)14(2)16(17,18)19;/h14H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyKMCZMDOJKNMHBM-UHFFFAOYSA-N
MW496.36 g/mol
LogP2.19
Rot. Bonds9

About N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377736) has the molecular formula C16H32F3IN4O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377736
Molecular FormulaC16H32F3IN4O2
Molecular Weight496.36 g/mol
Exact Mass496.15
IUPAC NameN-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H31F3N4O2.HI/c1-4-20-15(21-6-5-11-25-13-12-24-3)23-9-7-22(8-10-23)14(2)16(17,18)19;/h14H,4-13H2,1-3H3,(H,20,21);1H
InChIKeyKMCZMDOJKNMHBM-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377736) is N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCCOC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KMCZMDOJKNMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2.HI/c1-4-20-15(21-6-5-11-25-13-12-24-3)23-9-7-22(8-10-23)14(2)16(17,18)19;/h14H,4-13H2,1-3H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-methoxyethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).