N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H28N6O2 — CID 109435817

IUPACN-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-4-21-20(22-11-16-5-7-17(8-6-16)15-28-3)25-9-10-26(19(27)14-25)18-12-23-24(2)13-18/h5-8,12-13H,4,9-11,14-15H2,1-3H3,(H,21,22)
InChIKeySACQETYZIPQRKH-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.38
Rot. Bonds6

About N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435817) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435817
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(COC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-4-21-20(22-11-16-5-7-17(8-6-16)15-28-3)25-9-10-26(19(27)14-25)18-12-23-24(2)13-18/h5-8,12-13H,4,9-11,14-15H2,1-3H3,(H,21,22)
InChIKeySACQETYZIPQRKH-UHFFFAOYSA-N
XLogP1.38
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.38
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'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434591
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435729
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434812
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435206
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435195
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434168
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436159
N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 109433678
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435608
N'-[(6-cyclopentyloxy-3-pyridinyl)methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435827

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435817) is N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(COC)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is SACQETYZIPQRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-4-21-20(22-11-16-5-7-17(8-6-16)15-28-3)25-9-10-26(19(27)14-25)18-12-23-24(2)13-18/h5-8,12-13H,4,9-11,14-15H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).