N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide

C21H19Br2N5O3 — CID 143711819

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide (PubChem CID 143711819) has the molecular formula C21H19Br2N5O3 and a molecular weight of 549.22 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide
• PubChem CID: 143711819
• Molecular Formula: C21H19Br2N5O3
• Molecular Weight: 549.22 g/mol
• Exact Mass: 546.99
• IUPAC Name: N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide
• SMILES: CNNC(=O)C(Nc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C21H19Br2N5O3/c1-24-27-20(30)18(26-15-7-6-13-4-2-3-5-14(13)10-15)21(31)28-25-11-12-8-16(22)19(29)17(23)9-12/h2-11,18,24,26,29H,1H3,(H,27,30)(H,28,31)/b25-11+
• InChIKey: SODSGUDNDQBHAF-OPEKNORGSA-N
• XLogP: 3.25
• TPSA: 114.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.22
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide?

The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide (CID 143711819) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide.

What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide?

The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide is CNNC(=O)C(Nc1ccc2ccccc2c1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1.

What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide?

The InChIKey is SODSGUDNDQBHAF-OPEKNORGSA-N. The full InChI is InChI=1S/C21H19Br2N5O3/c1-24-27-20(30)18(26-15-7-6-13-4-2-3-5-14(13)10-15)21(31)28-25-11-12-8-16(22)19(29)17(23)9-12/h2-11,18,24,26,29H,1H3,(H,27,30)(H,28,31)/b25-11+.

What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide?

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide has a molecular weight of 549.22 g/mol, XLogP of 3.25, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide is sourced from PubChem (CID 143711819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).