N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C21H32IN5O — CID 109427272

IUPACN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H31N5O.HI/c1-3-22-21(23-13-7-8-18-16-24-25(2)17-18)26-14-11-20(12-15-26)27-19-9-5-4-6-10-19;/h4-6,9-10,16-17,20H,3,7-8,11-15H2,1-2H3,(H,22,23);1H
InChIKeySEIQISPGIMESLZ-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.48
Rot. Bonds7

About N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109427272) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109427272
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC NameN-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1cnn(C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C21H31N5O.HI/c1-3-22-21(23-13-7-8-18-16-24-25(2)17-18)26-14-11-20(12-15-26)27-19-9-5-4-6-10-19;/h4-6,9-10,16-17,20H,3,7-8,11-15H2,1-2H3,(H,22,23);1H
InChIKeySEIQISPGIMESLZ-UHFFFAOYSA-N
XLogP3.48
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723326
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-(3-imidazol-1-ylpropyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426971
N'-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428156
N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426614
N-ethyl-3-(4-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731506
N-ethyl-N'-(4-morpholin-4-ylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426217
N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426597
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449056
N-ethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427277

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109427272) is N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1cnn(C)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is SEIQISPGIMESLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-3-22-21(23-13-7-8-18-16-24-25(2)17-18)26-14-11-20(12-15-26)27-19-9-5-4-6-10-19;/h4-6,9-10,16-17,20H,3,7-8,11-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109427272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).