N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H28ClIN6O — CID 109435622

IUPACN'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H27ClN6O.HI/c1-3-22-20(23-10-6-8-16-7-4-5-9-18(16)21)26-11-12-27(19(28)15-26)17-13-24-25(2)14-17;/h4-5,7,9,13-14H,3,6,8,10-12,15H2,1-2H3,(H,22,23);1H
InChIKeyGPNYAJMMLUDYDI-UHFFFAOYSA-N
MW530.84 g/mol
LogP2.94
Rot. Bonds6

About N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435622) has the molecular formula C20H28ClIN6O and a molecular weight of 530.84 g/mol. Its IUPAC name is N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109435622
Molecular FormulaC20H28ClIN6O
Molecular Weight530.84 g/mol
Exact Mass530.11
IUPAC NameN'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H27ClN6O.HI/c1-3-22-20(23-10-6-8-16-7-4-5-9-18(16)21)26-11-12-27(19(28)15-26)17-13-24-25(2)14-17;/h4-5,7,9,13-14H,3,6,8,10-12,15H2,1-2H3,(H,22,23);1H
InChIKeyGPNYAJMMLUDYDI-UHFFFAOYSA-N
XLogP2.94
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435622) is N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1ccccc1Cl)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is GPNYAJMMLUDYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O.HI/c1-3-22-20(23-10-6-8-16-7-4-5-9-18(16)21)26-11-12-27(19(28)15-26)17-13-24-25(2)14-17;/h4-5,7,9,13-14H,3,6,8,10-12,15H2,1-2H3,(H,22,23);1H.
What are the key properties of N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).