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

C17H26IN3 — CID 111144211

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCCC(C)C1.I
InChIInChI=1S/C17H25N3.HI/c1-13-6-5-9-20(12-13)17(18-2)19-11-15-10-14-7-3-4-8-16(14)15;/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,18,19);1H
InChIKeyOPPAAUTWVYQZPS-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.25
Rot. Bonds2

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111144211) has the molecular formula C17H26IN3 and a molecular weight of 399.32 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111144211
Molecular FormulaC17H26IN3
Molecular Weight399.32 g/mol
Exact Mass399.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCCC(C)C1.I
InChIInChI=1S/C17H25N3.HI/c1-13-6-5-9-20(12-13)17(18-2)19-11-15-10-14-7-3-4-8-16(14)15;/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,18,19);1H
InChIKeyOPPAAUTWVYQZPS-UHFFFAOYSA-N
XLogP3.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740937
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485593
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184654
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740938
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302030
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145101
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220768
N-[(2-fluorophenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143725
N',3-dimethyl-N-(2-methyl-2-phenylpropyl)piperidine-1-carboximidamide
CID 111144474
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
N',3-dimethyl-N-[(3-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145047

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111144211) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1Cc2ccccc21)N1CCCC(C)C1.I.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is OPPAAUTWVYQZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3.HI/c1-13-6-5-9-20(12-13)17(18-2)19-11-15-10-14-7-3-4-8-16(14)15;/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,18,19);1H.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 399.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111144211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).