N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine

C21H19ClN4O4 — CID 126102036

About N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126102036) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126102036
• Molecular Formula: C21H19ClN4O4
• Molecular Weight: 426.86 g/mol
• Exact Mass: 426.11
• IUPAC Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C21H19ClN4O4/c1-2-29-20-12-15(13-24-25-21-18(26(27)28)8-5-11-23-21)9-10-19(20)30-14-16-6-3-4-7-17(16)22/h3-13H,2,14H2,1H3,(H,23,25)/b24-13-
• InChIKey: IDXWSFZHDVRAQJ-CFRMEGHHSA-N
• XLogP: 5.07
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126102036) is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine is CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl.

What is the InChIKey of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is IDXWSFZHDVRAQJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-2-29-20-12-15(13-24-25-21-18(26(27)28)8-5-11-23-21)9-10-19(20)30-14-16-6-3-4-7-17(16)22/h3-13H,2,14H2,1H3,(H,23,25)/b24-13-.

What are the key properties of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 426.86 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).