N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide

C22H26N6O — CID 109433415

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cccc2ccccc12)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H26N6O/c1-23-22(24-11-10-18-8-5-7-17-6-3-4-9-20(17)18)27-12-13-28(21(29)16-27)19-14-25-26(2)15-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,24)
InChIKeyNDHHPFPEVCYSQJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.04
Rot. Bonds4

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433415) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433415
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCCc1cccc2ccccc12)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H26N6O/c1-23-22(24-11-10-18-8-5-7-17-6-3-4-9-20(17)18)27-12-13-28(21(29)16-27)19-14-25-26(2)15-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,24)
InChIKeyNDHHPFPEVCYSQJ-UHFFFAOYSA-N
XLogP2.04
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-quinolin-8-ylethyl)piperazine-1-carboximidamide
CID 109434935
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433935
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-(2-chloro-4-fluorophenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435396
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-thiophen-3-ylethyl)piperazine-1-carboximidamide
CID 109433733
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109433117

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide (CID 109433415) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide is C/N=C(/NCCc1cccc2ccccc12)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is NDHHPFPEVCYSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-23-22(24-11-10-18-8-5-7-17-6-3-4-9-20(17)18)27-12-13-28(21(29)16-27)19-14-25-26(2)15-19/h3-9,14-15H,10-13,16H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 390.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).