N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C23H34IN7O2 — CID 109435918

IUPACN'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C23H33N7O2.HI/c1-18-4-6-19(7-5-18)21(28-10-12-32-13-11-28)15-25-23(24-2)29-8-9-30(22(31)17-29)20-14-26-27(3)16-20;/h4-7,14,16,21H,8-13,15,17H2,1-3H3,(H,24,25);1H
InChIKeyAEFPAQIQPHVKBD-UHFFFAOYSA-N
MW567.48 g/mol
LogP1.64
Rot. Bonds5

About N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435918) has the molecular formula C23H34IN7O2 and a molecular weight of 567.48 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435918
Molecular FormulaC23H34IN7O2
Molecular Weight567.48 g/mol
Exact Mass567.18
IUPAC NameN'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C23H33N7O2.HI/c1-18-4-6-19(7-5-18)21(28-10-12-32-13-11-28)15-25-23(24-2)29-8-9-30(22(31)17-29)20-14-26-27(3)16-20;/h4-7,14,16,21H,8-13,15,17H2,1-3H3,(H,24,25);1H
InChIKeyAEFPAQIQPHVKBD-UHFFFAOYSA-N
XLogP1.64
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 51.64
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-2-phenylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433413
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-(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-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433909
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
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-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433328
N'-methyl-N-[4-(4-methylphenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435045
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

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435918) is N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccc(C)cc1)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is AEFPAQIQPHVKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2.HI/c1-18-4-6-19(7-5-18)21(28-10-12-32-13-11-28)15-25-23(24-2)29-8-9-30(22(31)17-29)20-14-26-27(3)16-20;/h4-7,14,16,21H,8-13,15,17H2,1-3H3,(H,24,25);1H.
What are the key properties of N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).