1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile

C15H18N2O — CID 49064706

IUPAC1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
SMILESCc1cc(C)cc(C(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C15H18N2O/c1-11-7-12(2)9-14(8-11)15(18)17-5-3-13(10-16)4-6-17/h7-9,13H,3-6H2,1-2H3
InChIKeyAAPRLAWAAUCSBG-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.68
Rot. Bonds1

About 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile

1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile (PubChem CID 49064706) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
PubChem CID49064706
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
SMILESCc1cc(C)cc(C(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C15H18N2O/c1-11-7-12(2)9-14(8-11)15(18)17-5-3-13(10-16)4-6-17/h7-9,13H,3-6H2,1-2H3
InChIKeyAAPRLAWAAUCSBG-UHFFFAOYSA-N
XLogP2.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,5-dimethylphenyl)acetyl]piperidine-4-carbonitrile
CID 174745479
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064705
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
1-(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)piperidine-4-carbonitrile
CID 49062645
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
1-[4-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 39381919
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7242278
1-[4-bromo-3-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 81449510
(4-chloro-3-methylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone
CID 114683018
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile (CID 49064706) is 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile is Cc1cc(C)cc(C(=O)N2CCC(C#N)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The InChIKey is AAPRLAWAAUCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-7-12(2)9-14(8-11)15(18)17-5-3-13(10-16)4-6-17/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile?
1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 49064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).