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

C16H30F3IN4O2 — CID 109379199

IUPACN-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(OC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(24-3)4-10-25-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeySYKYTAJWJDHUMK-UHFFFAOYSA-N
MW494.34 g/mol
LogP1.94
Rot. Bonds4

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

N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379199) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109379199
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC NameN-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(OC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(24-3)4-10-25-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeySYKYTAJWJDHUMK-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-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-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379199) is N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(OC)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is SYKYTAJWJDHUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-13(16(17,18)19)22-6-8-23(9-7-22)14(20-2)21-12-15(24-3)4-10-25-11-5-15;/h13H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).