N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline

C22H28N4O2 — CID 124649276

About N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline

N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline (PubChem CID 124649276) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

• Compound Name: N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline
• PubChem CID: 124649276
• Molecular Formula: C22H28N4O2
• Molecular Weight: 380.49 g/mol
• Exact Mass: 380.22
• IUPAC Name: N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline
• SMILES: CCN1c2cc(C)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C22H28N4O2/c1-6-25-21-11-15(2)17(12-20(21)16(3)13-22(25,4)5)14-23-24-18-7-9-19(10-8-18)26(27)28/h7-12,14,16,24H,6,13H2,1-5H3/b23-14-/t16-/m1/s1
• InChIKey: VWSKMUAPYWVBST-GMPVXANTSA-N
• XLogP: 5.46
• TPSA: 70.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline?

The IUPAC name of N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline (CID 124649276) is N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline.

What is the SMILES notation for N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline?

The canonical SMILES for N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline is CCN1c2cc(C)c(/C=N\Nc3ccc([N+](=O)[O-])cc3)cc2[C@H](C)CC1(C)C.

What is the InChIKey of N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline?

The InChIKey is VWSKMUAPYWVBST-GMPVXANTSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-6-25-21-11-15(2)17(12-20(21)16(3)13-22(25,4)5)14-23-24-18-7-9-19(10-8-18)26(27)28/h7-12,14,16,24H,6,13H2,1-5H3/b23-14-/t16-/m1/s1.

What are the key properties of N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline?

N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline has a molecular weight of 380.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 124649276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).