N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide

C29H32ClIN4O2 — CID 118946100

About N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide

N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide (PubChem CID 118946100) has the molecular formula C29H32ClIN4O2 and a molecular weight of 630.96 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide.

Molecular Properties

• Compound Name: N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
• PubChem CID: 118946100
• Molecular Formula: C29H32ClIN4O2
• Molecular Weight: 630.96 g/mol
• Exact Mass: 630.13
• IUPAC Name: N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide
• SMILES: [H]/N=C(\N=C\C(CC)Cc1cccc(Cl)c1)C(=C)N1CCN(C(=O)c2oc3ccc(I)cc3c2C)C(C)C1
• InChI: InChI=1S/C29H32ClIN4O2/c1-5-21(13-22-7-6-8-23(30)14-22)16-33-28(32)20(4)34-11-12-35(18(2)17-34)29(36)27-19(3)25-15-24(31)9-10-26(25)37-27/h6-10,14-16,18,21,32H,4-5,11-13,17H2,1-3H3/b32-28-,33-16+
• InChIKey: PCFOADLMOCLXKS-XWMKRRHDSA-N
• XLogP: 6.98
• TPSA: 72.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.96
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?

The IUPAC name of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide (CID 118946100) is N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide.

What is the SMILES notation for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?

The canonical SMILES for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide is [H]/N=C(\N=C\C(CC)Cc1cccc(Cl)c1)C(=C)N1CCN(C(=O)c2oc3ccc(I)cc3c2C)C(C)C1.

What is the InChIKey of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?

The InChIKey is PCFOADLMOCLXKS-XWMKRRHDSA-N. The full InChI is InChI=1S/C29H32ClIN4O2/c1-5-21(13-22-7-6-8-23(30)14-22)16-33-28(32)20(4)34-11-12-35(18(2)17-34)29(36)27-19(3)25-15-24(31)9-10-26(25)37-27/h6-10,14-16,18,21,32H,4-5,11-13,17H2,1-3H3/b32-28-,33-16+.

What are the key properties of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide?

N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide has a molecular weight of 630.96 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[4-(5-iodo-3-methyl-1-benzofuran-2-carbonyl)-3-methylpiperazin-1-yl]prop-2-enimidamide is sourced from PubChem (CID 118946100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).