N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide

C32H36ClN5O — CID 118946026

About N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide

N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide (PubChem CID 118946026) has the molecular formula C32H36ClN5O and a molecular weight of 542.13 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide.

Molecular Properties

• Compound Name: N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide
• PubChem CID: 118946026
• Molecular Formula: C32H36ClN5O
• Molecular Weight: 542.13 g/mol
• Exact Mass: 541.26
• IUPAC Name: N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide
• SMILES: [H]/N=C(\N=C\C(CC)Cc1cccc(Cl)c1)C(=CC)N1CCN(C(=O)c2cccc(C(/C=C\C#C)=N/[H])c2)C(C)C1
• InChI: InChI=1S/C32H36ClN5O/c1-5-8-15-29(34)26-12-10-13-27(20-26)32(39)38-17-16-37(22-23(38)4)30(7-3)31(35)36-21-24(6-2)18-25-11-9-14-28(33)19-25/h1,7-15,19-21,23-24,34-35H,6,16-18,22H2,2-4H3/b15-8-,30-7?,34-29+,35-31-,36-21+
• InChIKey: UVWIGXUNDZLGLP-MZUPTHCFSA-N
• XLogP: 6.26
• TPSA: 83.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.13
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide?

The IUPAC name of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide (CID 118946026) is N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide.

What is the SMILES notation for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide?

The canonical SMILES for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide is [H]/N=C(\N=C\C(CC)Cc1cccc(Cl)c1)C(=CC)N1CCN(C(=O)c2cccc(C(/C=C\C#C)=N/[H])c2)C(C)C1.

What is the InChIKey of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide?

The InChIKey is UVWIGXUNDZLGLP-MZUPTHCFSA-N. The full InChI is InChI=1S/C32H36ClN5O/c1-5-8-15-29(34)26-12-10-13-27(20-26)32(39)38-17-16-37(22-23(38)4)30(7-3)31(35)36-21-24(6-2)18-25-11-9-14-28(33)19-25/h1,7-15,19-21,23-24,34-35H,6,16-18,22H2,2-4H3/b15-8-,30-7?,34-29+,35-31-,36-21+.

What are the key properties of N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide?

N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide has a molecular weight of 542.13 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-chlorophenyl)methyl]butylidene]-2-[3-methyl-4-[3-[(Z)-pent-2-en-4-ynimidoyl]benzoyl]piperazin-1-yl]but-2-enimidamide is sourced from PubChem (CID 118946026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).