N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide

C23H27ClN4O3 — CID 50862900

About N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide

N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 50862900) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
• PubChem CID: 50862900
• Molecular Formula: C23H27ClN4O3
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.18
• IUPAC Name: N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide
• SMILES: CCCN1c2cc(Cl)c(/C=N\NC(=O)c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H27ClN4O3/c1-5-9-27-21-12-20(24)17(11-19(21)15(2)13-23(27,3)4)14-25-26-22(29)16-7-6-8-18(10-16)28(30)31/h6-8,10-12,14-15H,5,9,13H2,1-4H3,(H,26,29)/b25-14-
• InChIKey: GWQOIAFOTQMKBG-QFEZKATASA-N
• XLogP: 5.51
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	5.51
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)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide (CID 50862900) is N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide.

What is the SMILES notation for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?

The canonical SMILES for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide is CCCN1c2cc(Cl)c(/C=N\NC(=O)c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C.

What is the InChIKey of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?

The InChIKey is GWQOIAFOTQMKBG-QFEZKATASA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-5-9-27-21-12-20(24)17(11-19(21)15(2)13-23(27,3)4)14-25-26-22(29)16-7-6-8-18(10-16)28(30)31/h6-8,10-12,14-15H,5,9,13H2,1-4H3,(H,26,29)/b25-14-.

What are the key properties of N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide?

N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 442.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 50862900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).