N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C21H26N4O — CID 111184654

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H26N4O/c1-22-21(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-20(19)26/h2-9,17,26H,10-15H2,1H3,(H,22,23)
InChIKeyBFUFEBYHEYSPPT-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.43
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111184654) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111184654
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H26N4O/c1-22-21(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-20(19)26/h2-9,17,26H,10-15H2,1H3,(H,22,23)
InChIKeyBFUFEBYHEYSPPT-UHFFFAOYSA-N
XLogP2.43
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.43
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-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111220768
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144211
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
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-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184767
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111185858
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485593
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184817
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111184654) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC1Cc2ccccc21)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is BFUFEBYHEYSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-22-21(23-15-17-14-16-6-2-3-7-18(16)17)25-12-10-24(11-13-25)19-8-4-5-9-20(19)26/h2-9,17,26H,10-15H2,1H3,(H,22,23).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 350.47 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111184654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).