N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C22H19BrClN3O4 — CID 6877152

About N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6877152) has the molecular formula C22H19BrClN3O4 and a molecular weight of 504.77 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
• PubChem CID: 6877152
• Molecular Formula: C22H19BrClN3O4
• Molecular Weight: 504.77 g/mol
• Exact Mass: 503.02
• IUPAC Name: N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccncc2)cc(Cl)c1OCCOc1ccc(Br)cc1
• InChI: InChI=1S/C22H19BrClN3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)/b26-14+
• InChIKey: WFLXRFMYNVVERX-VULFUBBASA-N
• XLogP: 4.73
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.77
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?

The IUPAC name of N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 6877152) is N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?

The canonical SMILES for N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1cc(/C=N/NC(=O)c2ccncc2)cc(Cl)c1OCCOc1ccc(Br)cc1.

What is the InChIKey of N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?

The InChIKey is WFLXRFMYNVVERX-VULFUBBASA-N. The full InChI is InChI=1S/C22H19BrClN3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)/b26-14+.

What are the key properties of N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?

N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 504.77 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6877152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).