N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C17H34IN3O — CID 111816125

IUPACN'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CC2CCCOC2C(C)(C)C)C1.I
InChIInChI=1S/C17H33N3O.HI/c1-13-7-5-9-20(12-13)16(18)19-11-14-8-6-10-21-15(14)17(2,3)4;/h13-15H,5-12H2,1-4H3,(H2,18,19);1H
InChIKeyWWKXEOCBHHVBTR-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.49
Rot. Bonds2

About N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111816125) has the molecular formula C17H34IN3O and a molecular weight of 423.38 g/mol. Its IUPAC name is N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111816125
Molecular FormulaC17H34IN3O
Molecular Weight423.38 g/mol
Exact Mass423.17
IUPAC NameN'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/CC2CCCOC2C(C)(C)C)C1.I
InChIInChI=1S/C17H33N3O.HI/c1-13-7-5-9-20(12-13)16(18)19-11-14-8-6-10-21-15(14)17(2,3)4;/h13-15H,5-12H2,1-4H3,(H2,18,19);1H
InChIKeyWWKXEOCBHHVBTR-UHFFFAOYSA-N
XLogP3.49
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.49
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[(2-tert-butyloxan-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111816141
3-methyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]piperidine-1-carboximidamide
CID 111815556
3-methyl-N'-[(4-methylmorpholin-2-yl)methyl]piperidine-1-carboximidamide
CID 111091304
N'-[[(1R,2S)-2-cyclobutylcyclopropyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 122125675
N'-(2-tert-butylsulfonylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111812137
3-methyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide
CID 111076809
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
N'-[(1-cyclopropylpiperidin-4-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 120581654
N'-(2-tert-butylsulfanylethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119119004
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
CID 111428540
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
CID 111622990
3-methyl-N'-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]piperidine-1-carboximidamide
CID 122099290

Frequently Asked Questions

What is the IUPAC name of N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111816125) is N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/CC2CCCOC2C(C)(C)C)C1.I.
What is the InChIKey of N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is WWKXEOCBHHVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O.HI/c1-13-7-5-9-20(12-13)16(18)19-11-14-8-6-10-21-15(14)17(2,3)4;/h13-15H,5-12H2,1-4H3,(H2,18,19);1H.
What are the key properties of N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 423.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-tert-butyloxan-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111816125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).