N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

C24H33IN6O — CID 110961658

About N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110961658) has the molecular formula C24H33IN6O and a molecular weight of 548.47 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110961658
• Molecular Formula: C24H33IN6O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C24H32N6O.HI/c1-2-25-24(29-16-14-28(15-17-29)21-6-4-3-5-7-21)27-18-20-8-10-22(11-9-20)30-13-12-26-23(31)19-30;/h3-11H,2,12-19H2,1H3,(H,25,27)(H,26,31);1H
• InChIKey: ZMSXHTNMRQQJNH-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110961658) is N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZMSXHTNMRQQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.HI/c1-2-25-24(29-16-14-28(15-17-29)21-6-4-3-5-7-21)27-18-20-8-10-22(11-9-20)30-13-12-26-23(31)19-30;/h3-11H,2,12-19H2,1H3,(H,25,27)(H,26,31);1H.

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

N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110961658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).