N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

C23H36IN3O3 — CID 109450058

IUPACN'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H35N3O3.HI/c1-3-15-28-22-10-5-4-8-19(22)17-25-23(24-2)26-13-11-20(12-14-26)29-18-21-9-6-7-16-27-21;/h3-5,8,10,20-21H,1,6-7,9,11-18H2,2H3,(H,24,25);1H
InChIKeyWGOBSCRKUSMLTA-UHFFFAOYSA-N
MW529.46 g/mol
LogP3.99
Rot. Bonds8

About N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide

N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 109450058) has the molecular formula C23H36IN3O3 and a molecular weight of 529.46 g/mol. Its IUPAC name is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID109450058
Molecular FormulaC23H36IN3O3
Molecular Weight529.46 g/mol
Exact Mass529.18
IUPAC NameN'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C23H35N3O3.HI/c1-3-15-28-22-10-5-4-8-19(22)17-25-23(24-2)26-13-11-20(12-14-26)29-18-21-9-6-7-16-27-21;/h3-5,8,10,20-21H,1,6-7,9,11-18H2,2H3,(H,24,25);1H
InChIKeyWGOBSCRKUSMLTA-UHFFFAOYSA-N
XLogP3.99
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 53.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447258
N-[(2-chlorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448859
N'-methyl-N-(naphthalen-1-ylmethyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448727
N-[(2,5-difluorophenyl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448780
N'-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447795
N-(furan-2-ylmethyl)-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447400
N-[2-(2-chlorophenyl)ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109446754
N'-methyl-N-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450151
N-[3-(2-chlorophenyl)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446659
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448829
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(1-phenylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109447408

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide (CID 109450058) is N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is WGOBSCRKUSMLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3.HI/c1-3-15-28-22-10-5-4-8-19(22)17-25-23(24-2)26-13-11-20(12-14-26)29-18-21-9-6-7-16-27-21;/h3-5,8,10,20-21H,1,6-7,9,11-18H2,2H3,(H,24,25);1H.
What are the key properties of N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide?
N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 529.46 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxan-2-ylmethoxy)-N-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109450058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).