1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile

C15H18ClN3O — CID 28703081

IUPAC1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile
SMILESCC(=O)N1CCC(C#N)(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O/c1-12(20)19-8-6-15(11-17,7-9-19)18-10-13-2-4-14(16)5-3-13/h2-5,18H,6-10H2,1H3
InChIKeyZWFJRXHYKGIFDX-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.33
Rot. Bonds3

About 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile

1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile (PubChem CID 28703081) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile
PubChem CID28703081
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile
SMILESCC(=O)N1CCC(C#N)(NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H18ClN3O/c1-12(20)19-8-6-15(11-17,7-9-19)18-10-13-2-4-14(16)5-3-13/h2-5,18H,6-10H2,1H3
InChIKeyZWFJRXHYKGIFDX-UHFFFAOYSA-N
XLogP2.33
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile?
The IUPAC name of 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile (CID 28703081) is 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile.
What is the SMILES notation for 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile?
The canonical SMILES for 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile is CC(=O)N1CCC(C#N)(NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile?
The InChIKey is ZWFJRXHYKGIFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-12(20)19-8-6-15(11-17,7-9-19)18-10-13-2-4-14(16)5-3-13/h2-5,18H,6-10H2,1H3.
What are the key properties of 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile?
1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(4-chlorophenyl)methylamino]piperidine-4-carbonitrile is sourced from PubChem (CID 28703081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).