4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile

C19H25N3O2 — CID 133458319

IUPAC4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C19H25N3O2/c1-14(23)18-3-2-15(11-20)10-19(18)21-17-4-7-22(8-5-17)12-16-6-9-24-13-16/h2-3,10,16-17,21H,4-9,12-13H2,1H3
InChIKeyKDCMDUWGDRUYNJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.67
Rot. Bonds5

About 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile

4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 133458319) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
PubChem CID133458319
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C19H25N3O2/c1-14(23)18-3-2-15(11-20)10-19(18)21-17-4-7-22(8-5-17)12-16-6-9-24-13-16/h2-3,10,16-17,21H,4-9,12-13H2,1H3
InChIKeyKDCMDUWGDRUYNJ-UHFFFAOYSA-N
XLogP2.67
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile (CID 133458319) is 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile is CC(=O)c1ccc(C#N)cc1NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is KDCMDUWGDRUYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-14(23)18-3-2-15(11-20)10-19(18)21-17-4-7-22(8-5-17)12-16-6-9-24-13-16/h2-3,10,16-17,21H,4-9,12-13H2,1H3.
What are the key properties of 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile?
4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 133458319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).