4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile

C17H17N3O2 — CID 133456188

IUPAC4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCCOc1cc(CNc2cc(C#N)ccc2C(C)=O)ccn1
InChIInChI=1S/C17H17N3O2/c1-3-22-17-9-14(6-7-19-17)11-20-16-8-13(10-18)4-5-15(16)12(2)21/h4-9,20H,3,11H2,1-2H3
InChIKeyWYFULTKCBWGBSB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.17
Rot. Bonds6

About 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile

4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile (PubChem CID 133456188) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
PubChem CID133456188
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCCOc1cc(CNc2cc(C#N)ccc2C(C)=O)ccn1
InChIInChI=1S/C17H17N3O2/c1-3-22-17-9-14(6-7-19-17)11-20-16-8-13(10-18)4-5-15(16)12(2)21/h4-9,20H,3,11H2,1-2H3
InChIKeyWYFULTKCBWGBSB-UHFFFAOYSA-N
XLogP3.17
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-2-carbonitrile
CID 133316749
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
CID 133456731
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
4-acetyl-3-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methylamino]benzonitrile
CID 133456656

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile (CID 133456188) is 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile is CCOc1cc(CNc2cc(C#N)ccc2C(C)=O)ccn1.
What is the InChIKey of 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile?
The InChIKey is WYFULTKCBWGBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-22-17-9-14(6-7-19-17)11-20-16-8-13(10-18)4-5-15(16)12(2)21/h4-9,20H,3,11H2,1-2H3.
What are the key properties of 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile?
4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 133456188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).