N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

C21H37IN4O3 — CID 109447230

IUPACN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-21(2,3)18-13-23-19(28-18)14-24-20(22-4)25-10-8-16(9-11-25)27-15-17-7-5-6-12-26-17;/h13,16-17H,5-12,14-15H2,1-4H3,(H,22,24);1H
InChIKeyHUPSALRYFCNGKL-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.72
Rot. Bonds5

About N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide

N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109447230) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
PubChem CID109447230
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC NameN-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-21(2,3)18-13-23-19(28-18)14-24-20(22-4)25-10-8-16(9-11-25)27-15-17-7-5-6-12-26-17;/h13,16-17H,5-12,14-15H2,1-4H3,(H,22,24);1H
InChIKeyHUPSALRYFCNGKL-UHFFFAOYSA-N
XLogP3.72
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448306
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450065
N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447258
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-tert-butyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109446844
N'-methyl-N-(2-methyl-2-methylsulfonylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447193
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N'-methyl-4-(oxan-2-ylmethoxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109446782
N-[(6-cyclohexyloxy-3-pyridinyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447877
N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447468
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109448750
N'-methyl-4-(oxan-2-ylmethoxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109446794

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide (CID 109447230) is N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ncc(C(C)(C)C)o1)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is HUPSALRYFCNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-21(2,3)18-13-23-19(28-18)14-24-20(22-4)25-10-8-16(9-11-25)27-15-17-7-5-6-12-26-17;/h13,16-17H,5-12,14-15H2,1-4H3,(H,22,24);1H.
What are the key properties of N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide?
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109447230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).