4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide

C29H33ClN4O3 — CID 168737201

About 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide (PubChem CID 168737201) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
• PubChem CID: 168737201
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
• InChI: InChI=1S/C29H33ClN4O3/c1-19-17-27(33-25-10-8-24(30)9-11-25)26-18-23(7-12-28(26)34(19)20(2)35)21-3-5-22(6-4-21)29(36)32-14-16-37-15-13-31/h3-12,18-19,27,33H,13-17,31H2,1-2H3,(H,32,36)/t19-,27+/m0/s1
• InChIKey: ANGMXBSYZWMVLD-UZTOHYMASA-N
• XLogP: 5.01
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide (CID 168737201) is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCN)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.

What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide?

The InChIKey is ANGMXBSYZWMVLD-UZTOHYMASA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-19-17-27(33-25-10-8-24(30)9-11-25)26-18-23(7-12-28(26)34(19)20(2)35)21-3-5-22(6-4-21)29(36)32-14-16-37-15-13-31/h3-12,18-19,27,33H,13-17,31H2,1-2H3,(H,32,36)/t19-,27+/m0/s1.

What are the key properties of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide?

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide has a molecular weight of 521.06 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide is sourced from PubChem (CID 168737201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).