4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane

C28H31N3O — CID 176970174

IUPAC4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
SMILESCC.CC(=O)N1c2ccc(-c3ccc(C)cc3)cc2C(Nc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C26H25N3O.C2H6/c1-17-4-8-21(9-5-17)22-10-13-26-24(15-22)25(14-18(2)29(26)19(3)30)28-23-11-6-20(16-27)7-12-23;1-2/h4-13,15,18,25,28H,14H2,1-3H3;1-2H3
InChIKeyKXXATCZJZDVDLS-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.86
Rot. Bonds3

About 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane

4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane (PubChem CID 176970174) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane.

Molecular Properties

Compound Name4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
PubChem CID176970174
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
SMILESCC.CC(=O)N1c2ccc(-c3ccc(C)cc3)cc2C(Nc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C26H25N3O.C2H6/c1-17-4-8-21(9-5-17)22-10-13-26-24(15-22)25(14-18(2)29(26)19(3)30)28-23-11-6-20(16-27)7-12-23;1-2/h4-13,15,18,25,28H,14H2,1-3H3;1-2H3
InChIKeyKXXATCZJZDVDLS-UHFFFAOYSA-N
XLogP6.86
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
4-[[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 135124681
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
N-[3-[(2S,4R)-1-acetyl-4-(4-cyano-2-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 153457465
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
N-[3-[(2S,4R)-1-acetyl-4-[4-(hydroxyamino)anilino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135141487
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933251
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872

Frequently Asked Questions

What is the IUPAC name of 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane?
The IUPAC name of 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane (CID 176970174) is 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane.
What is the SMILES notation for 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane?
The canonical SMILES for 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane is CC.CC(=O)N1c2ccc(-c3ccc(C)cc3)cc2C(Nc2ccc(C#N)cc2)CC1C.
What is the InChIKey of 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane?
The InChIKey is KXXATCZJZDVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O.C2H6/c1-17-4-8-21(9-5-17)22-10-13-26-24(15-22)25(14-18(2)29(26)19(3)30)28-23-11-6-20(16-27)7-12-23;1-2/h4-13,15,18,25,28H,14H2,1-3H3;1-2H3.
What are the key properties of 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane?
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane has a molecular weight of 425.58 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane is sourced from PubChem (CID 176970174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).