3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide

C22H26Cl2N4O3 — CID 4009429

About 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide (PubChem CID 4009429) has the molecular formula C22H26Cl2N4O3 and a molecular weight of 465.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
• PubChem CID: 4009429
• Molecular Formula: C22H26Cl2N4O3
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.14
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(N2CCCCC2)o1
• InChI: InChI=1S/C22H26Cl2N4O3/c1-14(2)20(26-21(29)15-6-8-17(23)18(24)12-15)22(30)27-25-13-16-7-9-19(31-16)28-10-4-3-5-11-28/h6-9,12-14,20H,3-5,10-11H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: OIYMBKSJKZGUHL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.38
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide (CID 4009429) is 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN=Cc1ccc(N2CCCCC2)o1.

What is the InChIKey of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The InChIKey is OIYMBKSJKZGUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N4O3/c1-14(2)20(26-21(29)15-6-8-17(23)18(24)12-15)22(30)27-25-13-16-7-9-19(31-16)28-10-4-3-5-11-28/h6-9,12-14,20H,3-5,10-11H2,1-2H3,(H,26,29)(H,27,30).

What are the key properties of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 465.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(5-piperidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4009429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).