3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

C23H26Cl2N4O2 — CID 6252608

About 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (PubChem CID 6252608) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
• PubChem CID: 6252608
• Molecular Formula: C23H26Cl2N4O2
• Molecular Weight: 461.39 g/mol
• Exact Mass: 460.14
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCCC2)cc1
• InChI: InChI=1S/C23H26Cl2N4O2/c1-15(2)21(27-22(30)17-7-10-19(24)20(25)13-17)23(31)28-26-14-16-5-8-18(9-6-16)29-11-3-4-12-29/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,27,30)(H,28,31)/b26-14-
• InChIKey: ZZLYMVKXPSPWPY-WGARJPEWSA-N
• XLogP: 4.50
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (CID 6252608) is 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCCC2)cc1.

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

The InChIKey is ZZLYMVKXPSPWPY-WGARJPEWSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2/c1-15(2)21(27-22(30)17-7-10-19(24)20(25)13-17)23(31)28-26-14-16-5-8-18(9-6-16)29-11-3-4-12-29/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,27,30)(H,28,31)/b26-14-.

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

3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 461.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 6252608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).