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

C16H30F3IN4O2 — CID 109376892

IUPACN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-3-20-14(21-12-15(24)4-10-25-11-5-15)23-8-6-22(7-9-23)13(2)16(17,18)19;/h13,24H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyYUTFLCQAHWNODC-UHFFFAOYSA-N
MW494.34 g/mol
LogP1.68
Rot. Bonds4

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

N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376892) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376892
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC NameN-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-3-20-14(21-12-15(24)4-10-25-11-5-15)23-8-6-22(7-9-23)13(2)16(17,18)19;/h13,24H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyYUTFLCQAHWNODC-UHFFFAOYSA-N
XLogP1.68
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376893
N-ethyl-N'-[(4-methoxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379049
N-ethyl-N'-[(4-methoxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379050
N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379199
N-[(4-methoxyoxan-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379200
1-Ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 112052763
1-Ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 112052764
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine
CID 112052932
1-Ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 112058321
1-Ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 112058322
1-Ethyl-2-[(4-methoxyoxan-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 112427278
1-Ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018176

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376892) is N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(O)CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YUTFLCQAHWNODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-3-20-14(21-12-15(24)4-10-25-11-5-15)23-8-6-22(7-9-23)13(2)16(17,18)19;/h13,24H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).