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

C18H36F3IN4O2 — CID 109378745

IUPACN'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N4O2.HI/c1-4-6-12-26-14-15-27-13-7-23-17(22-5-2)25-10-8-24(9-11-25)16(3)18(19,20)21;/h16H,4-15H2,1-3H3,(H,22,23);1H
InChIKeyHBDPYNAZGUWKGK-UHFFFAOYSA-N
MW524.41 g/mol
LogP2.97
Rot. Bonds11

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

N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378745) has the molecular formula C18H36F3IN4O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378745
Molecular FormulaC18H36F3IN4O2
Molecular Weight524.41 g/mol
Exact Mass524.18
IUPAC NameN'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCCCOCCOCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H35F3N4O2.HI/c1-4-6-12-26-14-15-27-13-7-23-17(22-5-2)25-10-8-24(9-11-25)16(3)18(19,20)21;/h16H,4-15H2,1-3H3,(H,22,23);1H
InChIKeyHBDPYNAZGUWKGK-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 52.97
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'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378745) is N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCCCOCCOCC/N=C(\NCC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HBDPYNAZGUWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4O2.HI/c1-4-6-12-26-14-15-27-13-7-23-17(22-5-2)25-10-8-24(9-11-25)16(3)18(19,20)21;/h16H,4-15H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).