4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide

C22H18Cl3N5O5 — CID 1417305

About 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide

4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide (PubChem CID 1417305) has the molecular formula C22H18Cl3N5O5 and a molecular weight of 538.78 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
• PubChem CID: 1417305
• Molecular Formula: C22H18Cl3N5O5
• Molecular Weight: 538.78 g/mol
• Exact Mass: 537.04
• IUPAC Name: 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
• SMILES: COc1ccc(C=NNC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C22H18Cl3N5O5/c1-11-7-14(4-5-15(11)30(32)33)35-10-13-8-12(3-6-16(13)34-2)9-27-29-22(31)20-17(23)19(26)18(24)21(25)28-20/h3-9H,10H2,1-2H3,(H2,26,28)(H,29,31)
• InChIKey: AIOXQNCDLVWSPW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 141.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide?

The IUPAC name of 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide (CID 1417305) is 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide is COc1ccc(C=NNC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide?

The InChIKey is AIOXQNCDLVWSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O5/c1-11-7-14(4-5-15(11)30(32)33)35-10-13-8-12(3-6-16(13)34-2)9-27-29-22(31)20-17(23)19(26)18(24)21(25)28-20/h3-9H,10H2,1-2H3,(H2,26,28)(H,29,31).

What are the key properties of 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide?

4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 1417305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).