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

C29H34N2O — CID 11899645

IUPAC[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
SMILESCCCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)[C@H](C)[C@@H]2CC)cc1
InChIInChI=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
InChIKeyLSVVQGOVNUXOAF-LARUCZGFSA-N
MW426.60 g/mol
LogP7.26
Rot. Bonds7

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

[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone (PubChem CID 11899645) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
PubChem CID11899645
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
SMILESCCCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)[C@H](C)[C@@H]2CC)cc1
InChIInChI=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
InChIKeyLSVVQGOVNUXOAF-LARUCZGFSA-N
XLogP7.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 7360857
[(2R,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 7360859
(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-propylphenyl)methanone
CID 3507028
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
CID 7312959
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone
CID 7283547
[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 6581065
(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 5149617
1-(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-bromophenoxy)ethanone
CID 3979549
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 129081342
1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 131745647
CID 69445910
CID 69445910
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?
The IUPAC name of [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone (CID 11899645) is [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone.
What is the SMILES notation for [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?
The canonical SMILES for [(2S,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 [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?
The InChIKey is LSVVQGOVNUXOAF-LARUCZGFSA-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 [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone?
[(2S,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 [(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone is sourced from PubChem (CID 11899645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).