N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

C23H30IN3O — CID 109426137

IUPACN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O.HI/c1-2-24-23(25-17-19-16-18-8-6-7-11-22(18)19)26-14-12-21(13-15-26)27-20-9-4-3-5-10-20;/h3-11,19,21H,2,12-17H2,1H3,(H,24,25);1H
InChIKeyJCHROUTXDILIQA-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.45
Rot. Bonds5

About N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide

N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (PubChem CID 109426137) has the molecular formula C23H30IN3O and a molecular weight of 491.42 g/mol. Its IUPAC name is N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
PubChem CID109426137
Molecular FormulaC23H30IN3O
Molecular Weight491.42 g/mol
Exact Mass491.14
IUPAC NameN'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O.HI/c1-2-24-23(25-17-19-16-18-8-6-7-11-22(18)19)26-14-12-21(13-15-26)27-20-9-4-3-5-10-20;/h3-11,19,21H,2,12-17H2,1H3,(H,24,25);1H
InChIKeyJCHROUTXDILIQA-UHFFFAOYSA-N
XLogP4.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-N'-[(1-methylpyrrolidin-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427283
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'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-ethyl-4-phenoxy-N'-[(1-propylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426627
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747371
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425771
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426164

Frequently Asked Questions

What is the IUPAC name of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide (CID 109426137) is N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1Cc2ccccc21)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JCHROUTXDILIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.HI/c1-2-24-23(25-17-19-16-18-8-6-7-11-22(18)19)26-14-12-21(13-15-26)27-20-9-4-3-5-10-20;/h3-11,19,21H,2,12-17H2,1H3,(H,24,25);1H.
What are the key properties of N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide?
N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).