N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide

C22H26ClN3O — CID 99886386

About N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide

N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide (PubChem CID 99886386) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
• PubChem CID: 99886386
• Molecular Formula: C22H26ClN3O
• Molecular Weight: 383.92 g/mol
• Exact Mass: 383.18
• IUPAC Name: N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)cc1
• InChI: InChI=1S/C22H26ClN3O/c1-14-6-8-16(9-7-14)21(27)25-24-13-17-10-18-15(2)12-22(3,4)26(5)20(18)11-19(17)23/h6-11,13,15H,12H2,1-5H3,(H,25,27)/b24-13-/t15-/m0/s1
• InChIKey: IWWYGFVDNRMKHK-PSHHWHLWSA-N
• XLogP: 5.13
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide?

The IUPAC name of N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide (CID 99886386) is N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)cc1.

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

The InChIKey is IWWYGFVDNRMKHK-PSHHWHLWSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-14-6-8-16(9-7-14)21(27)25-24-13-17-10-18-15(2)12-22(3,4)26(5)20(18)11-19(17)23/h6-11,13,15H,12H2,1-5H3,(H,25,27)/b24-13-/t15-/m0/s1.

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

N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 383.92 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 99886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).