1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C23H29ClIN5O2 — CID 111294454

About 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111294454) has the molecular formula C23H29ClIN5O2 and a molecular weight of 569.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111294454
• Molecular Formula: C23H29ClIN5O2
• Molecular Weight: 569.88 g/mol
• Exact Mass: 569.11
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccccc1Cl.I
• InChI: InChI=1S/C23H28ClN5O2.HI/c1-3-25-23(28(2)15-19-6-4-5-7-20(19)24)27-14-17-8-10-18(11-9-17)22(31)29-13-12-26-21(30)16-29;/h4-11H,3,12-16H2,1-2H3,(H,25,27)(H,26,30);1H
• InChIKey: ILIZZFIISSIPFU-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111294454) is 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)N(C)Cc1ccccc1Cl.I.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is ILIZZFIISSIPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2.HI/c1-3-25-23(28(2)15-19-6-4-5-7-20(19)24)27-14-17-8-10-18(11-9-17)22(31)29-13-12-26-21(30)16-29;/h4-11H,3,12-16H2,1-2H3,(H,25,27)(H,26,30);1H.

What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 569.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111294454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).