4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile

C22H19N3O2 — CID 133456731

IUPAC4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C22H19N3O2/c1-16(26)20-10-9-19(13-23)12-21(20)24-14-17-5-7-18(8-6-17)15-25-11-3-2-4-22(25)27/h2-12,24H,14-15H2,1H3
InChIKeyCCBDBBMSHKSVJR-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.58
Rot. Bonds6

About 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile

4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile (PubChem CID 133456731) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
PubChem CID133456731
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1ccc(Cn2ccccc2=O)cc1
InChIInChI=1S/C22H19N3O2/c1-16(26)20-10-9-19(13-23)12-21(20)24-14-17-5-7-18(8-6-17)15-25-11-3-2-4-22(25)27/h2-12,24H,14-15H2,1H3
InChIKeyCCBDBBMSHKSVJR-UHFFFAOYSA-N
XLogP3.58
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.58
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-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
CID 133456824
4-acetyl-3-[(2-ethoxy-4-pyridinyl)methylamino]benzonitrile
CID 133456188
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 86880901
4-acetyl-3-[2-(2-methoxyphenyl)propylamino]benzonitrile
CID 133457407
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
N-(5-cyano-2-propan-2-yloxyphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86834751

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile (CID 133456731) is 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCc1ccc(Cn2ccccc2=O)cc1.
What is the InChIKey of 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile?
The InChIKey is CCBDBBMSHKSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16(26)20-10-9-19(13-23)12-21(20)24-14-17-5-7-18(8-6-17)15-25-11-3-2-4-22(25)27/h2-12,24H,14-15H2,1H3.
What are the key properties of 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile?
4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133456731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).