N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine

C25H22N4O4 — CID 126107948

About N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126107948) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126107948
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C25H22N4O4/c1-2-32-24-15-18(16-27-28-25-22(29(30)31)8-5-13-26-25)10-12-23(24)33-17-19-9-11-20-6-3-4-7-21(20)14-19/h3-16H,2,17H2,1H3,(H,26,28)/b27-16-
• InChIKey: PTVIQDHDOQJFFQ-YUMHPJSZSA-N
• XLogP: 5.57
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.57
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)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126107948) is N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine is CCOc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is PTVIQDHDOQJFFQ-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-32-24-15-18(16-27-28-25-22(29(30)31)8-5-13-26-25)10-12-23(24)33-17-19-9-11-20-6-3-4-7-21(20)14-19/h3-16H,2,17H2,1H3,(H,26,28)/b27-16-.

What are the key properties of N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 442.48 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126107948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).