N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C16H26IN3O2 — CID 111100219

IUPACN'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1cccc(CC/N=C(\N)N2CCCC(C)C2)c1O.I
InChIInChI=1S/C16H25N3O2.HI/c1-12-5-4-10-19(11-12)16(17)18-9-8-13-6-3-7-14(21-2)15(13)20;/h3,6-7,12,20H,4-5,8-11H2,1-2H3,(H2,17,18);1H
InChIKeyTZANCDHZFXOVLI-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.61
Rot. Bonds4

About N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111100219) has the molecular formula C16H26IN3O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111100219
Molecular FormulaC16H26IN3O2
Molecular Weight419.31 g/mol
Exact Mass419.11
IUPAC NameN'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCOc1cccc(CC/N=C(\N)N2CCCC(C)C2)c1O.I
InChIInChI=1S/C16H25N3O2.HI/c1-12-5-4-10-19(11-12)16(17)18-9-8-13-6-3-7-14(21-2)15(13)20;/h3,6-7,12,20H,4-5,8-11H2,1-2H3,(H2,17,18);1H
InChIKeyTZANCDHZFXOVLI-UHFFFAOYSA-N
XLogP2.61
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-3-methoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111099970
N'-[(2,3-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045848
N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935470
3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901
N'-[3-(2-chlorophenyl)propyl]-3-methylpiperidine-1-carboximidamide
CID 111806836
N'-[(2-ethoxyphenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111044308
N'-[2-(3,5-dimethylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111818646
N'-(3-methoxypropyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 91642293
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940
(3R)-3-methyl-N'-(2-methylsulfanylethyl)piperidine-1-carboximidamide
CID 100673266
N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111045773
N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111050818

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111100219) is N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is COc1cccc(CC/N=C(\N)N2CCCC(C)C2)c1O.I.
What is the InChIKey of N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is TZANCDHZFXOVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.HI/c1-12-5-4-10-19(11-12)16(17)18-9-8-13-6-3-7-14(21-2)15(13)20;/h3,6-7,12,20H,4-5,8-11H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111100219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).