N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H28FN7O — CID 109433137

IUPACN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28FN7O/c1-22-20(23-8-9-25(2)13-16-4-6-17(21)7-5-16)27-10-11-28(19(29)15-27)18-12-24-26(3)14-18/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,22,23)
InChIKeyBWMOGWFUZWGCTG-UHFFFAOYSA-N
MW401.49 g/mol
LogP0.92
Rot. Bonds6

About N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433137) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433137
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC NameN-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28FN7O/c1-22-20(23-8-9-25(2)13-16-4-6-17(21)7-5-16)27-10-11-28(19(29)15-27)18-12-24-26(3)14-18/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,22,23)
InChIKeyBWMOGWFUZWGCTG-UHFFFAOYSA-N
XLogP0.92
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435028
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-(2,4-difluorophenoxy)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433753
N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435396
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432660
N-[(4-fluoro-3-methylphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435454

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433137) is N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCCN(C)Cc1ccc(F)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is BWMOGWFUZWGCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-22-20(23-8-9-25(2)13-16-4-6-17(21)7-5-16)27-10-11-28(19(29)15-27)18-12-24-26(3)14-18/h4-7,12,14H,8-11,13,15H2,1-3H3,(H,22,23).
What are the key properties of N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 401.49 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).