(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C26H34ClN3O3 — CID 166739970

About (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 166739970) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 166739970
• Molecular Formula: C26H34ClN3O3
• Molecular Weight: 472.03 g/mol
• Exact Mass: 471.23
• IUPAC Name: (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CCOC(C)(C)CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(Cl)cc1)C[C@H](C)N2C(C)=O
• InChI: InChI=1S/C26H34ClN3O3/c1-6-33-26(4,5)13-14-28-25(32)19-7-12-24-22(16-19)23(15-17(2)30(24)18(3)31)29-21-10-8-20(27)9-11-21/h7-12,16-17,23,29H,6,13-15H2,1-5H3,(H,28,32)/t17-,23+/m0/s1
• InChIKey: BLODPYYHMRBFAM-GAJHUEQPSA-N
• XLogP: 5.57
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 166739970) is (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CCOC(C)(C)CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(Cl)cc1)C[C@H](C)N2C(C)=O.

What is the InChIKey of (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is BLODPYYHMRBFAM-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-6-33-26(4,5)13-14-28-25(32)19-7-12-24-22(16-19)23(15-17(2)30(24)18(3)31)29-21-10-8-20(27)9-11-21/h7-12,16-17,23,29H,6,13-15H2,1-5H3,(H,28,32)/t17-,23+/m0/s1.

What are the key properties of (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 472.03 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 166739970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).