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

C22H25ClIN3O2 — CID 99886480

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

N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide (PubChem CID 99886480) has the molecular formula C22H25ClIN3O2 and a molecular weight of 525.82 g/mol. Its IUPAC name is N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide
• PubChem CID: 99886480
• Molecular Formula: C22H25ClIN3O2
• Molecular Weight: 525.82 g/mol
• Exact Mass: 525.07
• IUPAC Name: N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide
• SMILES: COc1cc(C(=O)N/N=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)ccc1I
• InChI: InChI=1S/C22H25ClIN3O2/c1-13-11-22(2,3)27(4)19-10-17(23)15(8-16(13)19)12-25-26-21(28)14-6-7-18(24)20(9-14)29-5/h6-10,12-13H,11H2,1-5H3,(H,26,28)/b25-12+/t13-/m0/s1
• InChIKey: QKVGRKAYMGDSKP-XIXVAHAYSA-N
• XLogP: 5.44
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide (CID 99886480) is N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide.

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

The canonical SMILES for N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide is COc1cc(C(=O)N/N=C/c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)ccc1I.

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

The InChIKey is QKVGRKAYMGDSKP-XIXVAHAYSA-N. The full InChI is InChI=1S/C22H25ClIN3O2/c1-13-11-22(2,3)27(4)19-10-17(23)15(8-16(13)19)12-25-26-21(28)14-6-7-18(24)20(9-14)29-5/h6-10,12-13H,11H2,1-5H3,(H,26,28)/b25-12+/t13-/m0/s1.

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

N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide has a molecular weight of 525.82 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-4-iodo-3-methoxybenzamide is sourced from PubChem (CID 99886480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).