N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine

C24H23BrN4O4 — CID 126112614

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126112614) has the molecular formula C24H23BrN4O4 and a molecular weight of 511.38 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126112614
• Molecular Formula: C24H23BrN4O4
• Molecular Weight: 511.38 g/mol
• Exact Mass: 510.09
• IUPAC Name: N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: C=CCc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H23BrN4O4/c1-3-6-19-13-18(15-27-28-24-21(29(30)31)7-5-12-26-24)14-22(32-4-2)23(19)33-16-17-8-10-20(25)11-9-17/h3,5,7-15H,1,4,6,16H2,2H3,(H,26,28)/b27-15-
• InChIKey: QYPRLXJSOHSDRH-DICXZTSXSA-N
• XLogP: 5.90
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126112614) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine is C=CCc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(OCC)c1OCc1ccc(Br)cc1.

What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is QYPRLXJSOHSDRH-DICXZTSXSA-N. The full InChI is InChI=1S/C24H23BrN4O4/c1-3-6-19-13-18(15-27-28-24-21(29(30)31)7-5-12-26-24)14-22(32-4-2)23(19)33-16-17-8-10-20(25)11-9-17/h3,5,7-15H,1,4,6,16H2,2H3,(H,26,28)/b27-15-.

What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 511.38 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126112614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).