N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide

C17H28IN3O — CID 111153338

IUPACN-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(20-11-13(2)9-14(3)12-20)19-10-15-5-7-16(21)8-6-15;/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,18,19);1H
InChIKeyAMMSECBJVZJKIX-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.45
Rot. Bonds3

About N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111153338) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111153338
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(20-11-13(2)9-14(3)12-20)19-10-15-5-7-16(21)8-6-15;/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,18,19);1H
InChIKeyAMMSECBJVZJKIX-UHFFFAOYSA-N
XLogP3.45
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154170
N-ethyl-3,5-dimethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153085
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144647
3-(diethylaminomethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985361
3-(ethoxymethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985449
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111984734
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111143751
N-ethyl-3,5-dimethyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111154175
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
N'-(cyclopropylmethyl)-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153504

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111153338) is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(O)cc1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is AMMSECBJVZJKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-4-18-17(20-11-13(2)9-14(3)12-20)19-10-15-5-7-16(21)8-6-15;/h5-8,13-14,21H,4,9-12H2,1-3H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111153338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).