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

C26H28N2O2 — CID 7283514

IUPAC[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H28N2O2/c1-4-23-18(2)25(27-20-10-6-5-7-11-20)22-12-8-9-13-24(22)28(23)26(29)19-14-16-21(30-3)17-15-19/h5-18,23,25,27H,4H2,1-3H3/t18-,23-,25+/m1/s1
InChIKeyRJDWQLQWIGSBFC-MQVPCNEGSA-N
MW400.52 g/mol
LogP5.92
Rot. Bonds5

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

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 7283514) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID7283514
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H28N2O2/c1-4-23-18(2)25(27-20-10-6-5-7-11-20)22-12-8-9-13-24(22)28(23)26(29)19-14-16-21(30-3)17-15-19/h5-18,23,25,27H,4H2,1-3H3/t18-,23-,25+/m1/s1
InChIKeyRJDWQLQWIGSBFC-MQVPCNEGSA-N
XLogP5.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methoxyphenyl)methanone?
The IUPAC name of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone (CID 7283514) is [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is RJDWQLQWIGSBFC-MQVPCNEGSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-4-23-18(2)25(27-20-10-6-5-7-11-20)22-12-8-9-13-24(22)28(23)26(29)19-14-16-21(30-3)17-15-19/h5-18,23,25,27H,4H2,1-3H3/t18-,23-,25+/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-methoxyphenyl)methanone?
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 400.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-methoxyphenyl)methanone is sourced from PubChem (CID 7283514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).