N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline

C20H23ClN4O2 — CID 133203433

About N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline

N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline (PubChem CID 133203433) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

• Compound Name: N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
• PubChem CID: 133203433
• Molecular Formula: C20H23ClN4O2
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.15
• IUPAC Name: N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
• SMILES: CC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc21
• InChI: InChI=1S/C20H23ClN4O2/c1-13-11-20(2,3)24(4)19-10-18(21)14(9-17(13)19)12-22-23-15-5-7-16(8-6-15)25(26)27/h5-10,12-13,23H,11H2,1-4H3/b22-12+
• InChIKey: PMELABXPCSSTQY-WSDLNYQXSA-N
• XLogP: 5.42
• TPSA: 70.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	5.42
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-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline?

The IUPAC name of N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline (CID 133203433) is N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline.

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

The canonical SMILES for N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline is CC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)cc21.

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

The InChIKey is PMELABXPCSSTQY-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-13-11-20(2,3)24(4)19-10-18(21)14(9-17(13)19)12-22-23-15-5-7-16(8-6-15)25(26)27/h5-10,12-13,23H,11H2,1-4H3/b22-12+.

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

N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline has a molecular weight of 386.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 133203433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).