4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide

C24H24Br2N4O4 — CID 136647148

About 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide

4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide (PubChem CID 136647148) has the molecular formula C24H24Br2N4O4 and a molecular weight of 592.29 g/mol. Its IUPAC name is 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide
• PubChem CID: 136647148
• Molecular Formula: C24H24Br2N4O4
• Molecular Weight: 592.29 g/mol
• Exact Mass: 590.02
• IUPAC Name: 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide
• SMILES: CNC(=O)CCCN(CC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H24Br2N4O4/c1-27-20(31)7-4-10-30(18-9-8-15-5-2-3-6-16(15)11-18)14-21(32)29-28-13-17-12-19(25)24(34)22(26)23(17)33/h2-3,5-6,8-9,11-13,33-34H,4,7,10,14H2,1H3,(H,27,31)(H,29,32)/b28-13-
• InChIKey: YHNMGYQNTVNQJY-QDTIIGTASA-N
• XLogP: 4.26
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.29
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide?

The IUPAC name of 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide (CID 136647148) is 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide.

What is the SMILES notation for 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide?

The canonical SMILES for 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide is CNC(=O)CCCN(CC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1.

What is the InChIKey of 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide?

The InChIKey is YHNMGYQNTVNQJY-QDTIIGTASA-N. The full InChI is InChI=1S/C24H24Br2N4O4/c1-27-20(31)7-4-10-30(18-9-8-15-5-2-3-6-16(15)11-18)14-21(32)29-28-13-17-12-19(25)24(34)22(26)23(17)33/h2-3,5-6,8-9,11-13,33-34H,4,7,10,14H2,1H3,(H,27,31)(H,29,32)/b28-13-.

What are the key properties of 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide?

4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide has a molecular weight of 592.29 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-naphthalen-2-ylamino]-N-methylbutanamide is sourced from PubChem (CID 136647148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).