4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile

C19H20N2O3 — CID 133456502

IUPAC4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(OC)c(CCNc2cc(C(C)=O)ccc2C#N)c1
InChIInChI=1S/C19H20N2O3/c1-13(22)14-4-5-16(12-20)18(11-14)21-9-8-15-10-17(23-2)6-7-19(15)24-3/h4-7,10-11,21H,8-9H2,1-3H3
InChIKeyCOWFWJFJMPVTJU-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.43
Rot. Bonds7

About 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile

4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile (PubChem CID 133456502) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
PubChem CID133456502
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(OC)c(CCNc2cc(C(C)=O)ccc2C#N)c1
InChIInChI=1S/C19H20N2O3/c1-13(22)14-4-5-16(12-20)18(11-14)21-9-8-15-10-17(23-2)6-7-19(15)24-3/h4-7,10-11,21H,8-9H2,1-3H3
InChIKeyCOWFWJFJMPVTJU-UHFFFAOYSA-N
XLogP3.43
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 133456273
4-acetyl-2-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 133465882
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
4-acetyl-2-[2-[ethyl(methyl)amino]ethylamino]benzonitrile
CID 133442887
2-(5-acetyl-2-methoxyphenyl)-N-(2,5-dimethoxyphenyl)acetamide
CID 16557440
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
4-acetyl-2-[(2-cyclopentyloxy-3-methoxyphenyl)methylamino]benzonitrile
CID 133458100
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
CID 137273757

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile (CID 133456502) is 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile is COc1ccc(OC)c(CCNc2cc(C(C)=O)ccc2C#N)c1.
What is the InChIKey of 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile?
The InChIKey is COWFWJFJMPVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13(22)14-4-5-16(12-20)18(11-14)21-9-8-15-10-17(23-2)6-7-19(15)24-3/h4-7,10-11,21H,8-9H2,1-3H3.
What are the key properties of 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile?
4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(2,5-dimethoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 133456502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).