N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide

C22H31N7O2 — CID 109433413

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H31N7O2/c1-23-22(28-8-9-29(21(30)17-28)19-14-25-26(2)16-19)24-15-20(18-6-4-3-5-7-18)27-10-12-31-13-11-27/h3-7,14,16,20H,8-13,15,17H2,1-2H3,(H,23,24)
InChIKeyCXPCPXOPRFGSQG-UHFFFAOYSA-N
MW425.54 g/mol
LogP0.72
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433413) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433413
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H31N7O2/c1-23-22(28-8-9-29(21(30)17-28)19-14-25-26(2)16-19)24-15-20(18-6-4-3-5-7-18)27-10-12-31-13-11-27/h3-7,14,16,20H,8-13,15,17H2,1-2H3,(H,23,24)
InChIKeyCXPCPXOPRFGSQG-UHFFFAOYSA-N
XLogP0.72
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435918
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763
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-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435489
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434982
N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 109434417
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433206
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(1-phenylcyclobutyl)methyl]piperazine-1-carboximidamide
CID 109433853

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide (CID 109433413) is N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(c1ccccc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is CXPCPXOPRFGSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-23-22(28-8-9-29(21(30)17-28)19-14-25-26(2)16-19)24-15-20(18-6-4-3-5-7-18)27-10-12-31-13-11-27/h3-7,14,16,20H,8-13,15,17H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 425.54 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).