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

C23H21N3O3 — CID 1114768

IUPAC[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O3/c1-16-15-20(24-17-9-3-2-4-10-17)18-11-5-7-13-21(18)25(16)23(27)19-12-6-8-14-22(19)26(28)29/h2-14,16,20,24H,15H2,1H3/t16-,20+/m0/s1
InChIKeyLDONLUZOKCSXAX-OXJNMPFZSA-N
MW387.44 g/mol
LogP5.19
Rot. Bonds4

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

[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 1114768) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
PubChem CID1114768
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
SMILESC[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O3/c1-16-15-20(24-17-9-3-2-4-10-17)18-11-5-7-13-21(18)25(16)23(27)19-12-6-8-14-22(19)26(28)29/h2-14,16,20,24H,15H2,1H3/t16-,20+/m0/s1
InChIKeyLDONLUZOKCSXAX-OXJNMPFZSA-N
XLogP5.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone with MolForge

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Related Compounds

(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-chloro-3-nitrophenyl)methanone
CID 3117899
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 1048856
4-anilino-2-methyl-N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 3748000
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 695224
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 713549
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 6545672
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
CID 7283388
1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 29056322
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114765

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone (CID 1114768) is [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone is C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is LDONLUZOKCSXAX-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-15-20(24-17-9-3-2-4-10-17)18-11-5-7-13-21(18)25(16)23(27)19-12-6-8-14-22(19)26(28)29/h2-14,16,20,24H,15H2,1H3/t16-,20+/m0/s1.
What are the key properties of [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone?
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 387.44 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 1114768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).