3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide

C16H27N5O — CID 122099290

IUPAC3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/C[C@@H]2CCO[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C16H27N5O/c1-12-4-3-6-21(10-12)16(17)18-8-13-5-7-22-15(13)14-9-19-20(2)11-14/h9,11-13,15H,3-8,10H2,1-2H3,(H2,17,18)/t12?,13-,15+/m0/s1
InChIKeyPBAFOSQRRYYVLQ-RGPPAHDHSA-N
MW305.43 g/mol
LogP1.54
Rot. Bonds3

About 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide

3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 122099290) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID122099290
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
SMILESCC1CCCN(/C(N)=N/C[C@@H]2CCO[C@H]2c2cnn(C)c2)C1
InChIInChI=1S/C16H27N5O/c1-12-4-3-6-21(10-12)16(17)18-8-13-5-7-22-15(13)14-9-19-20(2)11-14/h9,11-13,15H,3-8,10H2,1-2H3,(H2,17,18)/t12?,13-,15+/m0/s1
InChIKeyPBAFOSQRRYYVLQ-RGPPAHDHSA-N
XLogP1.54
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.54
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'}

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Related Compounds

3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
CID 111815556
3-methyl-N'-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111081464
3-methyl-N'-[(4-methylmorpholin-2-yl)methyl]piperidine-1-carboximidamide
CID 111091304
2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
CID 122099176
3-methyl-N'-[2-(4-methylpyrazol-1-yl)ethyl]piperidine-1-carboximidamide
CID 111806202
3-methyl-N'-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 110018098
1-(2,5-difluorophenyl)-2-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]guanidine
CID 122099299
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
N'-[[(1R,2S)-2-cyclobutylcyclopropyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 122125675
(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-amine;dihydrochloride
CID 86775431
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
3-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide
CID 111076809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide (CID 122099290) is 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide is CC1CCCN(/C(N)=N/C[C@@H]2CCO[C@H]2c2cnn(C)c2)C1.
What is the InChIKey of 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is PBAFOSQRRYYVLQ-RGPPAHDHSA-N. The full InChI is InChI=1S/C16H27N5O/c1-12-4-3-6-21(10-12)16(17)18-8-13-5-7-22-15(13)14-9-19-20(2)11-14/h9,11-13,15H,3-8,10H2,1-2H3,(H2,17,18)/t12?,13-,15+/m0/s1.
What are the key properties of 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide?
3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 305.43 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 122099290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).