4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile

C19H20N2O2 — CID 133457407

IUPAC4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccccc1C(C)CNc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C19H20N2O2/c1-13(16-6-4-5-7-19(16)23-3)12-21-18-10-15(11-20)8-9-17(18)14(2)22/h4-10,13,21H,12H2,1-3H3
InChIKeyVILQWTXVMRVTAX-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.99
Rot. Bonds6

About 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile

4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile (PubChem CID 133457407) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
PubChem CID133457407
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
SMILESCOc1ccccc1C(C)CNc1cc(C#N)ccc1C(C)=O
InChIInChI=1S/C19H20N2O2/c1-13(16-6-4-5-7-19(16)23-3)12-21-18-10-15(11-20)8-9-17(18)14(2)22/h4-10,13,21H,12H2,1-3H3
InChIKeyVILQWTXVMRVTAX-UHFFFAOYSA-N
XLogP3.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-methoxybenzonitrile
CID 70047109
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 133458309
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-cyano-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719116
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598
4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
CID 133456731

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile (CID 133457407) is 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile is COc1ccccc1C(C)CNc1cc(C#N)ccc1C(C)=O.
What is the InChIKey of 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile?
The InChIKey is VILQWTXVMRVTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-13(16-6-4-5-7-19(16)23-3)12-21-18-10-15(11-20)8-9-17(18)14(2)22/h4-10,13,21H,12H2,1-3H3.
What are the key properties of 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile?
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile is sourced from PubChem (CID 133457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).