N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide

C23H34IN7O2 — CID 109434168

About N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109434168) has the molecular formula C23H34IN7O2 and a molecular weight of 567.48 g/mol. Its IUPAC name is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109434168
• Molecular Formula: C23H34IN7O2
• Molecular Weight: 567.48 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C23H33N7O2.HI/c1-3-24-23(29-8-9-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-4-6-20(7-5-19)16-28-10-12-32-13-11-28;/h4-7,15,17H,3,8-14,16,18H2,1-2H3,(H,24,25);1H
• InChIKey: PPPSIUDHRXHILR-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 78.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109434168) is N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is PPPSIUDHRXHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2.HI/c1-3-24-23(29-8-9-30(22(31)18-29)21-15-26-27(2)17-21)25-14-19-4-6-20(7-5-19)16-28-10-12-32-13-11-28;/h4-7,15,17H,3,8-14,16,18H2,1-2H3,(H,24,25);1H.

What are the key properties of N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).