4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile

C17H17N3O — CID 133442936

IUPAC4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N(C)CCc2ccncc2)c1
InChIInChI=1S/C17H17N3O/c1-13(21)15-3-4-16(12-18)17(11-15)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyBYKDQULEDRICRQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.83
Rot. Bonds5

About 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile

4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile (PubChem CID 133442936) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
PubChem CID133442936
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N(C)CCc2ccncc2)c1
InChIInChI=1S/C17H17N3O/c1-13(21)15-3-4-16(12-18)17(11-15)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyBYKDQULEDRICRQ-UHFFFAOYSA-N
XLogP2.83
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 133457008
4-acetyl-2-[methyl(2-morpholin-4-ylethyl)amino]benzonitrile
CID 133457437
3-[methyl(2-pyridin-4-ylethyl)amino]pyridazine-4-carbonitrile
CID 80510544
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 63083019
3-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 82537728
2-methyl-6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-4-carbonitrile
CID 114765911
N-(3-acetylphenyl)-5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboxamide
CID 109237130
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile (CID 133442936) is 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile is CC(=O)c1ccc(C#N)c(N(C)CCc2ccncc2)c1.
What is the InChIKey of 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
The InChIKey is BYKDQULEDRICRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13(21)15-3-4-16(12-18)17(11-15)20(2)10-7-14-5-8-19-9-6-14/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile?
4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile is sourced from PubChem (CID 133442936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).