4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile

C20H27N3O2 — CID 133442510

IUPAC4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile
SMILESCCC(CC)C(=O)N1CCC(Nc2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C20H27N3O2/c1-4-15(5-2)20(25)23-10-8-18(9-11-23)22-19-12-16(14(3)24)6-7-17(19)13-21/h6-7,12,15,18,22H,4-5,8-11H2,1-3H3
InChIKeyCSKCLVOXRNYAPF-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.60
Rot. Bonds6

About 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile

4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile (PubChem CID 133442510) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile
PubChem CID133442510
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile
SMILESCCC(CC)C(=O)N1CCC(Nc2cc(C(C)=O)ccc2C#N)CC1
InChIInChI=1S/C20H27N3O2/c1-4-15(5-2)20(25)23-10-8-18(9-11-23)22-19-12-16(14(3)24)6-7-17(19)13-21/h6-7,12,15,18,22H,4-5,8-11H2,1-3H3
InChIKeyCSKCLVOXRNYAPF-UHFFFAOYSA-N
XLogP3.60
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile (CID 133442510) is 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile is CCC(CC)C(=O)N1CCC(Nc2cc(C(C)=O)ccc2C#N)CC1.
What is the InChIKey of 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is CSKCLVOXRNYAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-15(5-2)20(25)23-10-8-18(9-11-23)22-19-12-16(14(3)24)6-7-17(19)13-21/h6-7,12,15,18,22H,4-5,8-11H2,1-3H3.
What are the key properties of 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile?
4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 133442510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).