N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C17H30IN5O — CID 120581734

IUPACN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCC(C)CC1.I
InChIInChI=1S/C17H29N5O.HI/c1-3-22-15(4-8-20-22)16-14(7-11-23-16)12-19-17(18)21-9-5-13(2)6-10-21;/h4,8,13-14,16H,3,5-7,9-12H2,1-2H3,(H2,18,19);1H/t14-,16+;/m0./s1
InChIKeyQKGOVNYPVWWJKL-KUARMEPBSA-N
MW447.37 g/mol
LogP2.65
Rot. Bonds4

About N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 120581734) has the molecular formula C17H30IN5O and a molecular weight of 447.37 g/mol. Its IUPAC name is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID120581734
Molecular FormulaC17H30IN5O
Molecular Weight447.37 g/mol
Exact Mass447.15
IUPAC NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCC(C)CC1.I
InChIInChI=1S/C17H29N5O.HI/c1-3-22-15(4-8-20-22)16-14(7-11-23-16)12-19-17(18)21-9-5-13(2)6-10-21;/h4,8,13-14,16H,3,5-7,9-12H2,1-2H3,(H2,18,19);1H/t14-,16+;/m0./s1
InChIKeyQKGOVNYPVWWJKL-KUARMEPBSA-N
XLogP2.65
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.65
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'}

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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]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 120581734) is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)N1CCC(C)CC1.I.
What is the InChIKey of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is QKGOVNYPVWWJKL-KUARMEPBSA-N. The full InChI is InChI=1S/C17H29N5O.HI/c1-3-22-15(4-8-20-22)16-14(7-11-23-16)12-19-17(18)21-9-5-13(2)6-10-21;/h4,8,13-14,16H,3,5-7,9-12H2,1-2H3,(H2,18,19);1H/t14-,16+;/m0./s1.
What are the key properties of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 447.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120581734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).