N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H35N7O — CID 109435113

IUPACN-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\C[C@H]1CCCN1CC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-5-21-20(22-11-17-7-6-8-25(17)13-16(2)3)26-9-10-27(19(28)15-26)18-12-23-24(4)14-18/h12,14,16-17H,5-11,13,15H2,1-4H3,(H,21,22)/t17-/m1/s1
InChIKeyCQLGLSIUMOWURR-QGZVFWFLSA-N
MW389.55 g/mol
LogP1.15
Rot. Bonds6

About N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435113) has the molecular formula C20H35N7O and a molecular weight of 389.55 g/mol. Its IUPAC name is N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435113
Molecular FormulaC20H35N7O
Molecular Weight389.55 g/mol
Exact Mass389.29
IUPAC NameN-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\C[C@H]1CCCN1CC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-5-21-20(22-11-17-7-6-8-25(17)13-16(2)3)26-9-10-27(19(28)15-26)18-12-23-24(4)14-18/h12,14,16-17H,5-11,13,15H2,1-4H3,(H,21,22)/t17-/m1/s1
InChIKeyCQLGLSIUMOWURR-QGZVFWFLSA-N
XLogP1.15
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.15
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-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435732
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434798
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434809
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435774
N'-(2,2-dicyclopropylethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436578
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434808
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N'-[2-[cyclopropyl(methyl)amino]propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434722
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434028
N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435707

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435113) is N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\C[C@H]1CCCN1CC(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is CQLGLSIUMOWURR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H35N7O/c1-5-21-20(22-11-17-7-6-8-25(17)13-16(2)3)26-9-10-27(19(28)15-26)18-12-23-24(4)14-18/h12,14,16-17H,5-11,13,15H2,1-4H3,(H,21,22)/t17-/m1/s1.
What are the key properties of N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 389.55 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).