N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C18H27IN6O — CID 109426957

IUPACN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H26N6O.HI/c1-3-19-18(20-13-17-22-21-14-23(17)2)24-11-9-16(10-12-24)25-15-7-5-4-6-8-15;/h4-8,14,16H,3,9-13H2,1-2H3,(H,19,20);1H
InChIKeyTVCZJKBFWAWJDI-UHFFFAOYSA-N
MW470.36 g/mol
LogP2.44
Rot. Bonds5

About N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426957) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426957
Molecular FormulaC18H27IN6O
Molecular Weight470.36 g/mol
Exact Mass470.13
IUPAC NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C18H26N6O.HI/c1-3-19-18(20-13-17-22-21-14-23(17)2)24-11-9-16(10-12-24)25-15-7-5-4-6-8-15;/h4-8,14,16H,3,9-13H2,1-2H3,(H,19,20);1H
InChIKeyTVCZJKBFWAWJDI-UHFFFAOYSA-N
XLogP2.44
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426147
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761
N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426957) is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nncn1C)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is TVCZJKBFWAWJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-3-19-18(20-13-17-22-21-14-23(17)2)24-11-9-16(10-12-24)25-15-7-5-4-6-8-15;/h4-8,14,16H,3,9-13H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).