[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone

C29H34N2O — CID 7360857

About [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone (PubChem CID 7360857) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
• PubChem CID: 7360857
• Molecular Formula: C29H34N2O
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27
• IUPAC Name: [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
• SMILES: CCCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)[C@H](C)[C@H]2CC)cc1
• InChI: InChI=1S/C29H34N2O/c1-4-6-12-22-17-19-23(20-18-22)29(32)31-26(5-2)21(3)28(25-15-10-11-16-27(25)31)30-24-13-8-7-9-14-24/h7-11,13-21,26,28,30H,4-6,12H2,1-3H3/t21-,26-,28+/m1/s1
• InChIKey: LSVVQGOVNUXOAF-RZLJKOCPSA-N
• XLogP: 7.26
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?

The IUPAC name of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone (CID 7360857) is [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone.

What is the SMILES notation for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?

The canonical SMILES for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone is CCCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)[C@H](C)[C@H]2CC)cc1.

What is the InChIKey of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?

The InChIKey is LSVVQGOVNUXOAF-RZLJKOCPSA-N. The full InChI is InChI=1S/C29H34N2O/c1-4-6-12-22-17-19-23(20-18-22)29(32)31-26(5-2)21(3)28(25-15-10-11-16-27(25)31)30-24-13-8-7-9-14-24/h7-11,13-21,26,28,30H,4-6,12H2,1-3H3/t21-,26-,28+/m1/s1.

What are the key properties of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone has a molecular weight of 426.60 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone is sourced from PubChem (CID 7360857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).