N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

C22H28F2N4O3 — CID 111184624

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(c3ccccc3O)CC2)ccc1OC(F)F
InChIInChI=1S/C22H28F2N4O3/c1-3-30-20-14-16(8-9-19(20)31-21(23)24)15-26-22(25-2)28-12-10-27(11-13-28)17-6-4-5-7-18(17)29/h4-9,14,21,29H,3,10-13,15H2,1-2H3,(H,25,26)
InChIKeyIYMXZYMFVVJBFY-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111184624) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111184624
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N/C)N2CCN(c3ccccc3O)CC2)ccc1OC(F)F
InChIInChI=1S/C22H28F2N4O3/c1-3-30-20-14-16(8-9-19(20)31-21(23)24)15-26-22(25-2)28-12-10-27(11-13-28)17-6-4-5-7-18(17)29/h4-9,14,21,29H,3,10-13,15H2,1-2H3,(H,25,26)
InChIKeyIYMXZYMFVVJBFY-UHFFFAOYSA-N
XLogP3.29
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301856
4-(2-hydroxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185389
N-[(4-bromophenyl)methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111977341
4-(2-hydroxyphenyl)-N'-methyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111184697
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184432
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434007
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290398
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184554
4-[[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111185383
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111184624) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is CCOc1cc(CN/C(=N/C)N2CCN(c3ccccc3O)CC2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is IYMXZYMFVVJBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3/c1-3-30-20-14-16(8-9-19(20)31-21(23)24)15-26-22(25-2)28-12-10-27(11-13-28)17-6-4-5-7-18(17)29/h4-9,14,21,29H,3,10-13,15H2,1-2H3,(H,25,26).
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 434.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111184624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).