N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

C20H23FN4O2 — CID 111149038

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23FN4O2/c1-22-20(23-13-15-6-7-18-19(12-15)27-14-26-18)25-10-8-24(9-11-25)17-5-3-2-4-16(17)21/h2-7,12H,8-11,13-14H2,1H3,(H,22,23)
InChIKeyHMGNFPPMSKSIIY-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.45
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111149038) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111149038
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H23FN4O2/c1-22-20(23-13-15-6-7-18-19(12-15)27-14-26-18)25-10-8-24(9-11-25)17-5-3-2-4-16(17)21/h2-7,12H,8-11,13-14H2,1H3,(H,22,23)
InChIKeyHMGNFPPMSKSIIY-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-fluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111148823
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111243126
N-[(4-cyanophenyl)methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111149253
4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111148783
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961873
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148653
4-(2-fluorophenyl)-N'-methyl-N-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148524
N-ethyl-4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111149080
4-(2-fluorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111148470
N-[2-(dimethylamino)ethyl]-3-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111148424
methyl N-[4-[[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111148975
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111149038) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is HMGNFPPMSKSIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-22-20(23-13-15-6-7-18-19(12-15)27-14-26-18)25-10-8-24(9-11-25)17-5-3-2-4-16(17)21/h2-7,12H,8-11,13-14H2,1H3,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 370.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111149038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).