N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

C19H32IN3O — CID 111144139

IUPACN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)N1CCCC(C)C1.I
InChIInChI=1S/C19H31N3O.HI/c1-4-20-19(22-12-8-9-16(3)14-22)21-13-17-10-6-7-11-18(17)15-23-5-2;/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3,(H,20,21);1H
InChIKeyVZZSAWPMOMUSNA-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.04
Rot. Bonds6

About N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144139) has the molecular formula C19H32IN3O and a molecular weight of 445.39 g/mol. Its IUPAC name is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144139
Molecular FormulaC19H32IN3O
Molecular Weight445.39 g/mol
Exact Mass445.16
IUPAC NameN'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCC)N1CCCC(C)C1.I
InChIInChI=1S/C19H31N3O.HI/c1-4-20-19(22-12-8-9-16(3)14-22)21-13-17-10-6-7-11-18(17)15-23-5-2;/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3,(H,20,21);1H
InChIKeyVZZSAWPMOMUSNA-UHFFFAOYSA-N
XLogP4.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.04
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

N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145326
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145375
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143883
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
N',3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111146039
N'-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145099
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301866
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111143828
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206824
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111144450

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111144139) is N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1COCC)N1CCCC(C)C1.I.
What is the InChIKey of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is VZZSAWPMOMUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.HI/c1-4-20-19(22-12-8-9-16(3)14-22)21-13-17-10-6-7-11-18(17)15-23-5-2;/h6-7,10-11,16H,4-5,8-9,12-15H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 445.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).