N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide

C22H32N6O2 — CID 109434689

IUPACN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCCOCc1ccccc1C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H32N6O2/c1-4-12-30-17-19-9-7-6-8-18(19)13-24-22(23-5-2)27-10-11-28(21(29)16-27)20-14-25-26(3)15-20/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,23,24)
InChIKeyXNXQBKYMAIOUDJ-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.16
Rot. Bonds8

About N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide

N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 109434689) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID109434689
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC NameN-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCCOCc1ccccc1C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H32N6O2/c1-4-12-30-17-19-9-7-6-8-18(19)13-24-22(23-5-2)27-10-11-28(21(29)16-27)20-14-25-26(3)15-20/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,23,24)
InChIKeyXNXQBKYMAIOUDJ-UHFFFAOYSA-N
XLogP2.16
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide
CID 109434171
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N'-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435614
N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435779
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N-ethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434591
N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435622
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435729
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 109434689) is N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide is CCCOCc1ccccc1C/N=C(\NCC)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is XNXQBKYMAIOUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-4-12-30-17-19-9-7-6-8-18(19)13-24-22(23-5-2)27-10-11-28(21(29)16-27)20-14-25-26(3)15-20/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide?
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 412.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[2-(propoxymethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109434689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).