1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile

C16H20N2O — CID 174745479

IUPAC1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile
SMILESCc1cc(C)cc(CC(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C16H20N2O/c1-12-7-13(2)9-15(8-12)10-16(19)18-5-3-14(11-17)4-6-18/h7-9,14H,3-6,10H2,1-2H3
InChIKeyPWVQSISUUUEUJV-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.61
Rot. Bonds2

About 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile

1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile (PubChem CID 174745479) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile
PubChem CID174745479
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile
SMILESCc1cc(C)cc(CC(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C16H20N2O/c1-12-7-13(2)9-15(8-12)10-16(19)18-5-3-14(11-17)4-6-18/h7-9,14H,3-6,10H2,1-2H3
InChIKeyPWVQSISUUUEUJV-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile (CID 174745479) is 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile is Cc1cc(C)cc(CC(=O)N2CCC(C#N)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile?
The InChIKey is PWVQSISUUUEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-7-13(2)9-15(8-12)10-16(19)18-5-3-14(11-17)4-6-18/h7-9,14H,3-6,10H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile?
1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile is sourced from PubChem (CID 174745479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).