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

C16H31F3IN5 — CID 109376190

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)C1.I
InChIInChI=1S/C16H30F3N5.HI/c1-4-22-6-5-14(12-22)11-21-15(20-3)24-9-7-23(8-10-24)13(2)16(17,18)19;/h13-14H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyWIODSLNKZGCXOO-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.09
Rot. Bonds4

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376190) has the molecular formula C16H31F3IN5 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376190
Molecular FormulaC16H31F3IN5
Molecular Weight477.36 g/mol
Exact Mass477.16
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN1CCC(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)C1.I
InChIInChI=1S/C16H30F3N5.HI/c1-4-22-6-5-14(12-22)11-21-15(20-3)24-9-7-23(8-10-24)13(2)16(17,18)19;/h13-14H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyWIODSLNKZGCXOO-UHFFFAOYSA-N
XLogP2.09
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.09
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376190) is N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN1CCC(CN/C(=N\C)N2CCN(C(C)C(F)(F)F)CC2)C1.I.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is WIODSLNKZGCXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5.HI/c1-4-22-6-5-14(12-22)11-21-15(20-3)24-9-7-23(8-10-24)13(2)16(17,18)19;/h13-14H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 477.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).