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

C29H34N2O — CID 7283547

IUPAC[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N2O/c1-6-25-20(2)27(30-23-12-8-7-9-13-23)24-14-10-11-15-26(24)31(25)28(32)21-16-18-22(19-17-21)29(3,4)5/h7-20,25,27,30H,6H2,1-5H3/t20-,25-,27+/m1/s1
InChIKeyNTPVNNGNFGYPRG-WMBPSLEXSA-N
MW426.60 g/mol
LogP7.21
Rot. Bonds4

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

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 7283547) 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-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID7283547
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H34N2O/c1-6-25-20(2)27(30-23-12-8-7-9-13-23)24-14-10-11-15-26(24)31(25)28(32)21-16-18-22(19-17-21)29(3,4)5/h7-20,25,27,30H,6H2,1-5H3/t20-,25-,27+/m1/s1
InChIKeyNTPVNNGNFGYPRG-WMBPSLEXSA-N
XLogP7.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.21
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-methylphenyl)methanone
CID 7312959
(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-propylphenyl)methanone
CID 3507028
[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 6581065
[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 11899645
[(2R,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 7360859
1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 7335996
(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 5149617
[4-[[(2S,3R,4R)-2-ethyl-3-methyl-1-(4-propan-2-ylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl] thiocyanate
CID 92948469
(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 44562760
1-(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-bromophenoxy)ethanone
CID 3979549
1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 131745647
(3R,4R)-1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 144701745

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-tert-butylphenyl)methanone?
The IUPAC name of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone (CID 7283547) is [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-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-tert-butylphenyl)methanone?
The canonical SMILES for [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone is CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is NTPVNNGNFGYPRG-WMBPSLEXSA-N. The full InChI is InChI=1S/C29H34N2O/c1-6-25-20(2)27(30-23-12-8-7-9-13-23)24-14-10-11-15-26(24)31(25)28(32)21-16-18-22(19-17-21)29(3,4)5/h7-20,25,27,30H,6H2,1-5H3/t20-,25-,27+/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-tert-butylphenyl)methanone?
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 426.60 g/mol, XLogP of 7.21, 4 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-tert-butylphenyl)methanone is sourced from PubChem (CID 7283547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).