N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide

C23H31N3O2 — CID 109426164

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-17-22(27)19-11-9-18(2)10-12-19)26-15-13-21(14-16-26)28-20-7-5-4-6-8-20/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,25)
InChIKeyVIOVRIAXTUNMBY-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.54
Rot. Bonds6

About N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide

N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide (PubChem CID 109426164) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
PubChem CID109426164
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-17-22(27)19-11-9-18(2)10-12-19)26-15-13-21(14-16-26)28-20-7-5-4-6-8-20/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,25)
InChIKeyVIOVRIAXTUNMBY-UHFFFAOYSA-N
XLogP3.54
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.54
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'}

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Related Compounds

N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426900
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427576
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426968
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144487
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428156
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide (CID 109426164) is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(C)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
The InChIKey is VIOVRIAXTUNMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-24-23(25-17-22(27)19-11-9-18(2)10-12-19)26-15-13-21(14-16-26)28-20-7-5-4-6-8-20/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide?
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide has a molecular weight of 381.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide is sourced from PubChem (CID 109426164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).