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

C22H25Cl2N3O — CID 125043124

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

2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide (PubChem CID 125043124) has the molecular formula C22H25Cl2N3O and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide
• PubChem CID: 125043124
• Molecular Formula: C22H25Cl2N3O
• Molecular Weight: 418.37 g/mol
• Exact Mass: 417.14
• IUPAC Name: 2-chloro-N-[(Z)-[(4R)-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)c(Cl)c1
• InChI: InChI=1S/C22H25Cl2N3O/c1-13-6-7-16(19(24)8-13)21(28)26-25-12-15-9-17-14(2)11-22(3,4)27(5)20(17)10-18(15)23/h6-10,12,14H,11H2,1-5H3,(H,26,28)/b25-12-/t14-/m1/s1
• InChIKey: AHOOCAPACBVSHY-QTYGBZKPSA-N
• XLogP: 5.79
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.37
LogP ≤ 5	5.79
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 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide (CID 125043124) is 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for 2-chloro-N-[(Z)-[(4R)-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)c(Cl)c1.

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

The InChIKey is AHOOCAPACBVSHY-QTYGBZKPSA-N. The full InChI is InChI=1S/C22H25Cl2N3O/c1-13-6-7-16(19(24)8-13)21(28)26-25-12-15-9-17-14(2)11-22(3,4)27(5)20(17)10-18(15)23/h6-10,12,14H,11H2,1-5H3,(H,26,28)/b25-12-/t14-/m1/s1.

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

2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide has a molecular weight of 418.37 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 125043124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).