N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H32F3IN4O2 — CID 109377012

IUPACN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N4O2.HI/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyNTANNFCCPUOLQK-UHFFFAOYSA-N
MW508.37 g/mol
LogP2.33
Rot. Bonds6

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

N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377012) has the molecular formula C17H32F3IN4O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109377012
Molecular FormulaC17H32F3IN4O2
Molecular Weight508.37 g/mol
Exact Mass508.15
IUPAC NameN'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H31F3N4O2.HI/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
InChIKeyNTANNFCCPUOLQK-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.37
LogP ≤ 52.33
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'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377012) is N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is NTANNFCCPUOLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2.HI/c1-14(17(18,19)20)23-7-9-24(10-8-23)16(21-2)22-6-3-11-26-15-4-12-25-13-5-15;/h14-15H,3-13H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-(oxan-4-yloxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).