N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H26F2N6O3 — CID 109434007

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)ccc1OC(F)F
InChIInChI=1S/C20H26F2N6O3/c1-4-30-17-9-14(5-6-16(17)31-19(21)22)10-24-20(23-2)27-7-8-28(18(29)13-27)15-11-25-26(3)12-15/h5-6,9,11-12,19H,4,7-8,10,13H2,1-3H3,(H,23,24)
InChIKeySATGXGQRWCDHJZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.84
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434007) has the molecular formula C20H26F2N6O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434007
Molecular FormulaC20H26F2N6O3
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCOc1cc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)ccc1OC(F)F
InChIInChI=1S/C20H26F2N6O3/c1-4-30-17-9-14(5-6-16(17)31-19(21)22)10-24-20(23-2)27-7-8-28(18(29)13-27)15-11-25-26(3)12-15/h5-6,9,11-12,19H,4,7-8,10,13H2,1-3H3,(H,23,24)
InChIKeySATGXGQRWCDHJZ-UHFFFAOYSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-3-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435371
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
CID 109433829
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433870
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432676
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109433150
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433758
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206808

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434007) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCOc1cc(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is SATGXGQRWCDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O3/c1-4-30-17-9-14(5-6-16(17)31-19(21)22)10-24-20(23-2)27-7-8-28(18(29)13-27)15-11-25-26(3)12-15/h5-6,9,11-12,19H,4,7-8,10,13H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 436.46 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).