4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile

C16H21N3O — CID 133466162

IUPAC4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1
InChIInChI=1S/C16H21N3O/c1-3-19-8-6-14(7-9-19)18-16-10-13(11-17)4-5-15(16)12(2)20/h4-5,10,14,18H,3,6-9H2,1-2H3
InChIKeyRSTPGNLGGRYILV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.66
Rot. Bonds4

About 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile

4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 133466162) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
PubChem CID133466162
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1
InChIInChI=1S/C16H21N3O/c1-3-19-8-6-14(7-9-19)18-16-10-13(11-17)4-5-15(16)12(2)20/h4-5,10,14,18H,3,6-9H2,1-2H3
InChIKeyRSTPGNLGGRYILV-UHFFFAOYSA-N
XLogP2.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358
4-acetyl-3-[(1-propylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 133456130
4-acetyl-3-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]benzonitrile
CID 133458319
4-acetyl-3-[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133457838
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 133458221
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-amino-3-[(1-ethylpiperidin-3-yl)amino]benzonitrile
CID 104711681
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
2-chloro-6-[(1-ethylpiperidin-4-yl)amino]pyridine-4-carbonitrile
CID 106193671

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile (CID 133466162) is 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile is CCN1CCC(Nc2cc(C#N)ccc2C(C)=O)CC1.
What is the InChIKey of 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is RSTPGNLGGRYILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-19-8-6-14(7-9-19)18-16-10-13(11-17)4-5-15(16)12(2)20/h4-5,10,14,18H,3,6-9H2,1-2H3.
What are the key properties of 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(1-ethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 133466162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).