3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C24H27Cl2N5O4 — CID 6281989

About 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 6281989) has the molecular formula C24H27Cl2N5O4 and a molecular weight of 520.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• PubChem CID: 6281989
• Molecular Formula: C24H27Cl2N5O4
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.14
• IUPAC Name: 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H27Cl2N5O4/c1-15(2)22(28-23(32)17-7-8-18(25)19(26)13-17)24(33)29-27-14-16-6-9-20(21(12-16)31(34)35)30-10-4-3-5-11-30/h6-9,12-15,22H,3-5,10-11H2,1-2H3,(H,28,32)(H,29,33)/b27-14-
• InChIKey: LTVLOWKQWSQXEQ-VYYCAZPPSA-N
• XLogP: 4.80
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 6281989) is 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

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

The InChIKey is LTVLOWKQWSQXEQ-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H27Cl2N5O4/c1-15(2)22(28-23(32)17-7-8-18(25)19(26)13-17)24(33)29-27-14-16-6-9-20(21(12-16)31(34)35)30-10-4-3-5-11-30/h6-9,12-15,22H,3-5,10-11H2,1-2H3,(H,28,32)(H,29,33)/b27-14-.

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

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 520.42 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6281989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).