4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile

C20H23N3O — CID 133457963

IUPAC4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H23N3O/c1-15(23(3)14-17-7-5-4-6-8-17)13-22-20-11-18(16(2)24)9-10-19(20)12-21/h4-11,15,22H,13-14H2,1-3H3
InChIKeyAGPOUHUYVOWBSU-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.69
Rot. Bonds7

About 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile

4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile (PubChem CID 133457963) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
PubChem CID133457963
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC(C)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H23N3O/c1-15(23(3)14-17-7-5-4-6-8-17)13-22-20-11-18(16(2)24)9-10-19(20)12-21/h4-11,15,22H,13-14H2,1-3H3
InChIKeyAGPOUHUYVOWBSU-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
CID 133465960
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-acetyl-2-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458455
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
4-(5-acetyl-2-cyanoanilino)-5-phenylpentanoic acid
CID 122064188
ethyl 4-cyano-3-(2-methylpropylamino)benzoate
CID 67405767
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
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-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
N-(2-cyanophenyl)-2-[(4-ethylphenyl)methyl-methylamino]propanamide
CID 51168320

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile (CID 133457963) is 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC(C)N(C)Cc2ccccc2)c1.
What is the InChIKey of 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile?
The InChIKey is AGPOUHUYVOWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(23(3)14-17-7-5-4-6-8-17)13-22-20-11-18(16(2)24)9-10-19(20)12-21/h4-11,15,22H,13-14H2,1-3H3.
What are the key properties of 4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile?
4-acetyl-2-[2-[benzyl(methyl)amino]propylamino]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.69, 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-[benzyl(methyl)amino]propylamino]benzonitrile is sourced from PubChem (CID 133457963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).