N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

C21H15Br2Cl2N3O3 — CID 126001660

About N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 126001660) has the molecular formula C21H15Br2Cl2N3O3 and a molecular weight of 588.08 g/mol. Its IUPAC name is N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
• PubChem CID: 126001660
• Molecular Formula: C21H15Br2Cl2N3O3
• Molecular Weight: 588.08 g/mol
• Exact Mass: 584.89
• IUPAC Name: N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2cccnc2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H15Br2Cl2N3O3/c1-30-17-8-14(10-27-28-21(29)13-3-2-6-26-9-13)18(22)19(23)20(17)31-11-12-4-5-15(24)16(25)7-12/h2-10H,11H2,1H3,(H,28,29)/b27-10-
• InChIKey: KXOPQRPIGUIEQO-NCAUGAEKSA-N
• XLogP: 6.26
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.08
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?

The IUPAC name of N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 126001660) is N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.

What is the SMILES notation for N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?

The canonical SMILES for N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N\NC(=O)c2cccnc2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?

The InChIKey is KXOPQRPIGUIEQO-NCAUGAEKSA-N. The full InChI is InChI=1S/C21H15Br2Cl2N3O3/c1-30-17-8-14(10-27-28-21(29)13-3-2-6-26-9-13)18(22)19(23)20(17)31-11-12-4-5-15(24)16(25)7-12/h2-10H,11H2,1H3,(H,28,29)/b27-10-.

What are the key properties of N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?

N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 588.08 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 126001660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).