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

C22H33N7O — CID 109433909

IUPACN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCc1ccc(C(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)N(C)C)cc1
InChIInChI=1S/C22H33N7O/c1-6-17-7-9-18(10-8-17)20(26(3)4)14-24-22(23-2)28-11-12-29(21(30)16-28)19-13-25-27(5)15-19/h7-10,13,15,20H,6,11-12,14,16H2,1-5H3,(H,23,24)
InChIKeyGNFPXAOIRHXWHL-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.51
Rot. Bonds6

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

N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433909) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433909
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCc1ccc(C(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)N(C)C)cc1
InChIInChI=1S/C22H33N7O/c1-6-17-7-9-18(10-8-17)20(26(3)4)14-24-22(23-2)28-11-12-29(21(30)16-28)19-13-25-27(5)15-19/h7-10,13,15,20H,6,11-12,14,16H2,1-5H3,(H,23,24)
InChIKeyGNFPXAOIRHXWHL-UHFFFAOYSA-N
XLogP1.51
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.51
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-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434982
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432829
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433137
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide
CID 109433829
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433413
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435850
N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435918

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433909) is N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCc1ccc(C(CN/C(=N\C)N2CCN(c3cnn(C)c3)C(=O)C2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is GNFPXAOIRHXWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-6-17-7-9-18(10-8-17)20(26(3)4)14-24-22(23-2)28-11-12-29(21(30)16-28)19-13-25-27(5)15-19/h7-10,13,15,20H,6,11-12,14,16H2,1-5H3,(H,23,24).
What are the key properties of N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 411.55 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).