[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

C25H25N3O3 — CID 6581065

About [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 6581065) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 6581065
• Molecular Formula: C25H25N3O3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.19
• IUPAC Name: [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
• SMILES: CC[C@H]1[C@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H25N3O3/c1-3-22-17(2)24(26-19-9-5-4-6-10-19)21-11-7-8-12-23(21)27(22)25(29)18-13-15-20(16-14-18)28(30)31/h4-17,22,24,26H,3H2,1-2H3/t17-,22-,24-/m0/s1
• InChIKey: AHJVMUCXWPUDTK-OWSXEPHWSA-N
• XLogP: 5.82
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (CID 6581065) is [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is CC[C@H]1[C@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is AHJVMUCXWPUDTK-OWSXEPHWSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-3-22-17(2)24(26-19-9-5-4-6-10-19)21-11-7-8-12-23(21)27(22)25(29)18-13-15-20(16-14-18)28(30)31/h4-17,22,24,26H,3H2,1-2H3/t17-,22-,24-/m0/s1.

What are the key properties of [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 415.49 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 6581065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).