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

C16H30F3IN4O — CID 109376830

IUPACN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O.HI/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13-14H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyKSTCJJRVRXUYFX-UHFFFAOYSA-N
MW478.34 g/mol
LogP2.71
Rot. Bonds5

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

N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376830) has the molecular formula C16H30F3IN4O and a molecular weight of 478.34 g/mol. Its IUPAC name is N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376830
Molecular FormulaC16H30F3IN4O
Molecular Weight478.34 g/mol
Exact Mass478.14
IUPAC NameN-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O.HI/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13-14H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyKSTCJJRVRXUYFX-UHFFFAOYSA-N
XLogP2.71
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
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'}

Analyze N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376830) is N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC1CCCO1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is KSTCJJRVRXUYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O.HI/c1-3-20-15(21-7-6-14-5-4-12-24-14)23-10-8-22(9-11-23)13(2)16(17,18)19;/h13-14H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 478.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(oxolan-2-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).