4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile

C20H23N3O — CID 133465960

IUPAC4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(Cc2ccccc2)N(C)C)c1
InChIInChI=1S/C20H23N3O/c1-15(24)17-9-10-18(13-21)20(12-17)22-14-19(23(2)3)11-16-7-5-4-6-8-16/h4-10,12,19,22H,11,14H2,1-3H3
InChIKeyIMIFUJNNVBIJDK-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.35
Rot. Bonds7

About 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile

4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile (PubChem CID 133465960) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
PubChem CID133465960
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(Cc2ccccc2)N(C)C)c1
InChIInChI=1S/C20H23N3O/c1-15(24)17-9-10-18(13-21)20(12-17)22-14-19(23(2)3)11-16-7-5-4-6-8-16/h4-10,12,19,22H,11,14H2,1-3H3
InChIKeyIMIFUJNNVBIJDK-UHFFFAOYSA-N
XLogP3.35
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
CID 133457963
4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
CID 122064188
4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458455
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
CID 133457376
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile (CID 133465960) is 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(Cc2ccccc2)N(C)C)c1.
What is the InChIKey of 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile?
The InChIKey is IMIFUJNNVBIJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(24)17-9-10-18(13-21)20(12-17)22-14-19(23(2)3)11-16-7-5-4-6-8-16/h4-10,12,19,22H,11,14H2,1-3H3.
What are the key properties of 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile?
4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile is sourced from PubChem (CID 133465960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).