4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile

C19H20N2O2 — CID 133456666

IUPAC4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccc(CCCNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C19H20N2O2/c1-14(22)18-10-7-16(13-20)12-19(18)21-11-3-4-15-5-8-17(23-2)9-6-15/h5-10,12,21H,3-4,11H2,1-2H3
InChIKeyJTMXTZLSJCCSGU-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.81
Rot. Bonds7

About 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile

4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile (PubChem CID 133456666) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
PubChem CID133456666
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccc(CCCNc2cc(C#N)ccc2C(C)=O)cc1
InChIInChI=1S/C19H20N2O2/c1-14(22)18-10-7-16(13-20)12-19(18)21-11-3-4-15-5-8-17(23-2)9-6-15/h5-10,12,21H,3-4,11H2,1-2H3
InChIKeyJTMXTZLSJCCSGU-UHFFFAOYSA-N
XLogP3.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-acetyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]benzonitrile
CID 133457450
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile (CID 133456666) is 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile is COc1ccc(CCCNc2cc(C#N)ccc2C(C)=O)cc1.
What is the InChIKey of 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile?
The InChIKey is JTMXTZLSJCCSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14(22)18-10-7-16(13-20)12-19(18)21-11-3-4-15-5-8-17(23-2)9-6-15/h5-10,12,21H,3-4,11H2,1-2H3.
What are the key properties of 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile?
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile is sourced from PubChem (CID 133456666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).