N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

C16H28IN5O2 — CID 120662271

IUPACN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCOC(C)C1.I
InChIInChI=1S/C16H27N5O2.HI/c1-3-21-14(4-6-19-21)15-13(5-8-23-15)10-18-16(17)20-7-9-22-12(2)11-20;/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H2,17,18);1H/t12?,13-,15+;/m0./s1
InChIKeyKTBQQYYSPQUMIN-PBCPIXGKSA-N
MW449.34 g/mol
LogP1.63
Rot. Bonds4

About N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (PubChem CID 120662271) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
PubChem CID120662271
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCOC(C)C1.I
InChIInChI=1S/C16H27N5O2.HI/c1-3-21-14(4-6-19-21)15-13(5-8-23-15)10-18-16(17)20-7-9-22-12(2)11-20;/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H2,17,18);1H/t12?,13-,15+;/m0./s1
InChIKeyKTBQQYYSPQUMIN-PBCPIXGKSA-N
XLogP1.63
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (CID 120662271) is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCOC(C)C1.I.
What is the InChIKey of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KTBQQYYSPQUMIN-PBCPIXGKSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-3-21-14(4-6-19-21)15-13(5-8-23-15)10-18-16(17)20-7-9-22-12(2)11-20;/h4,6,12-13,15H,3,5,7-11H2,1-2H3,(H2,17,18);1H/t12?,13-,15+;/m0./s1.
What are the key properties of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?
N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120662271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).