4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile

C25H23N3O — CID 118719857

IUPAC4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
SMILESCC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H23N3O/c1-17-14-24(27-22-6-4-3-5-7-22)23-15-21(12-13-25(23)28(17)18(2)29)20-10-8-19(16-26)9-11-20/h3-13,15,17,24,27H,14H2,1-2H3/t17-,24+/m0/s1
InChIKeyMGCJPZAHHFJYBA-BXKMTCNYSA-N
MW381.48 g/mol
LogP5.52
Rot. Bonds3

About 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile

4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile (PubChem CID 118719857) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
PubChem CID118719857
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
SMILESCC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C25H23N3O/c1-17-14-24(27-22-6-4-3-5-7-22)23-15-21(12-13-25(23)28(17)18(2)29)20-10-8-19(16-26)9-11-20/h3-13,15,17,24,27H,14H2,1-2H3/t17-,24+/m0/s1
InChIKeyMGCJPZAHHFJYBA-BXKMTCNYSA-N
XLogP5.52
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile (CID 118719857) is 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile is CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?
The InChIKey is MGCJPZAHHFJYBA-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-17-14-24(27-22-6-4-3-5-7-22)23-15-21(12-13-25(23)28(17)18(2)29)20-10-8-19(16-26)9-11-20/h3-13,15,17,24,27H,14H2,1-2H3/t17-,24+/m0/s1.
What are the key properties of 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile?
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile is sourced from PubChem (CID 118719857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).