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

C22H32IN5O — CID 120581740

IUPACN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(/Nc1ccccc1)N1CCCCC1.I
InChIInChI=1S/C22H31N5O.HI/c1-2-27-20(11-13-24-27)21-18(12-16-28-21)17-23-22(26-14-7-4-8-15-26)25-19-9-5-3-6-10-19;/h3,5-6,9-11,13,18,21H,2,4,7-8,12,14-17H2,1H3,(H,23,25);1H/t18-,21+;/m0./s1
InChIKeyTWNBVLACTYNTKN-OZYANKIXSA-N
MW509.44 g/mol
LogP4.55
Rot. Bonds5

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

N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 120581740) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
PubChem CID120581740
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC NameN'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
SMILESCCn1nccc1[C@@H]1OCC[C@H]1C/N=C(/Nc1ccccc1)N1CCCCC1.I
InChIInChI=1S/C22H31N5O.HI/c1-2-27-20(11-13-24-27)21-18(12-16-28-21)17-23-22(26-14-7-4-8-15-26)25-19-9-5-3-6-10-19;/h3,5-6,9-11,13,18,21H,2,4,7-8,12,14-17H2,1H3,(H,23,25);1H/t18-,21+;/m0./s1
InChIKeyTWNBVLACTYNTKN-OZYANKIXSA-N
XLogP4.55
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.55
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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Related Compounds

2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
CID 122082189
(2R)-2-(2-ethylpyrazol-3-yl)-N-phenylpyrrolidine-1-carboxamide
CID 51612994
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213
1-benzyl-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]piperidin-3-amine
CID 128967418
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
N'-[(1,1-dioxothian-4-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 109468009
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-phenylpiperidine-1-carboximidamide
CID 111065646
N'-(2-ethyl-2-hydroxybutyl)-N-phenylpiperidine-1-carboximidamide
CID 111089079
N-phenyl-N'-(pyridazin-3-ylmethyl)piperidine-1-carboximidamide
CID 120580522
(3R)-N-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]thian-3-amine
CID 129343353

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide (CID 120581740) is N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide is CCn1nccc1[C@@H]1OCC[C@H]1C/N=C(/Nc1ccccc1)N1CCCCC1.I.
What is the InChIKey of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is TWNBVLACTYNTKN-OZYANKIXSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-2-27-20(11-13-24-27)21-18(12-16-28-21)17-23-22(26-14-7-4-8-15-26)25-19-9-5-3-6-10-19;/h3,5-6,9-11,13,18,21H,2,4,7-8,12,14-17H2,1H3,(H,23,25);1H/t18-,21+;/m0./s1.
What are the key properties of N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide?
N'-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 4.55, 5 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]-N-phenylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 120581740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).