3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide

C20H31N3O — CID 111815556

IUPAC3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
SMILESCc1ccc(C2OCCCC2C/N=C(\N)N2CCCC(C)C2)cc1
InChIInChI=1S/C20H31N3O/c1-15-7-9-17(10-8-15)19-18(6-4-12-24-19)13-22-20(21)23-11-3-5-16(2)14-23/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H2,21,22)
InChIKeyBVMYVFXOHCLYHD-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.51
Rot. Bonds3

About 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide

3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 111815556) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID111815556
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
SMILESCc1ccc(C2OCCCC2C/N=C(\N)N2CCCC(C)C2)cc1
InChIInChI=1S/C20H31N3O/c1-15-7-9-17(10-8-15)19-18(6-4-12-24-19)13-22-20(21)23-11-3-5-16(2)14-23/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H2,21,22)
InChIKeyBVMYVFXOHCLYHD-UHFFFAOYSA-N
XLogP3.51
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
CID 122099290
N'-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111075066
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816125
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
3-methyl-N'-[(4-methylmorpholin-2-yl)methyl]piperidine-1-carboximidamide
CID 111091304
3-methyl-N'-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide
CID 110018098
N'-[[(1R,2S)-2-cyclobutylcyclopropyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 122125675
3-methyl-N'-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111074772
4-(4-chlorophenyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide
CID 111075115
N'-[(2,4-dimethylphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111051628
3-ethyl-1,1-dimethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620530

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide (CID 111815556) is 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide is Cc1ccc(C2OCCCC2C/N=C(\N)N2CCCC(C)C2)cc1.
What is the InChIKey of 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is BVMYVFXOHCLYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15-7-9-17(10-8-15)19-18(6-4-12-24-19)13-22-20(21)23-11-3-5-16(2)14-23/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H2,21,22).
What are the key properties of 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide?
3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 329.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111815556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).