1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile

C15H18N2O — CID 49064705

IUPAC1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
SMILESCc1ccc(C)c(C(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C15H18N2O/c1-11-3-4-12(2)14(9-11)15(18)17-7-5-13(10-16)6-8-17/h3-4,9,13H,5-8H2,1-2H3
InChIKeyYDBBCTBQRGHJAE-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.68
Rot. Bonds1

About 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile

1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile (PubChem CID 49064705) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
PubChem CID49064705
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile
SMILESCc1ccc(C)c(C(=O)N2CCC(C#N)CC2)c1
InChIInChI=1S/C15H18N2O/c1-11-3-4-12(2)14(9-11)15(18)17-7-5-13(10-16)6-8-17/h3-4,9,13H,5-8H2,1-2H3
InChIKeyYDBBCTBQRGHJAE-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

(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
1-(3,5-dimethylbenzoyl)piperidine-4-carbonitrile
CID 49064706
(2,5-dimethylphenyl)-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916408
(2,5-dimethylphenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 136536266
1-(2-acetylbenzoyl)piperidine-4-carbonitrile
CID 91781325
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
(2,5-dimethylphenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276502
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 55803881
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(2,5-dimethylphenyl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759044

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile (CID 49064705) is 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile is Cc1ccc(C)c(C(=O)N2CCC(C#N)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile?
The InChIKey is YDBBCTBQRGHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-3-4-12(2)14(9-11)15(18)17-7-5-13(10-16)6-8-17/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile?
1-(2,5-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-(2,5-dimethylbenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 49064705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).