N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H28N6O2 — CID 109435489

IUPACN-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)c1ccccc1OC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-15(17-7-5-6-8-18(17)28-4)11-22-20(21-2)25-9-10-26(19(27)14-25)16-12-23-24(3)13-16/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22)
InChIKeyXOLRYHGTRNTBHU-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.46
Rot. Bonds5

About N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435489) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435489
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)c1ccccc1OC)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H28N6O2/c1-15(17-7-5-6-8-18(17)28-4)11-22-20(21-2)25-9-10-26(19(27)14-25)16-12-23-24(3)13-16/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22)
InChIKeyXOLRYHGTRNTBHU-UHFFFAOYSA-N
XLogP1.46
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.46
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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433374
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435850
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433413
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435965
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436039

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435489) is N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(C)c1ccccc1OC)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is XOLRYHGTRNTBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-15(17-7-5-6-8-18(17)28-4)11-22-20(21-2)25-9-10-26(19(27)14-25)16-12-23-24(3)13-16/h5-8,12-13,15H,9-11,14H2,1-4H3,(H,21,22).
What are the key properties of N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 384.48 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).