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Database / Pharmaceutical impurity

Pharmaceutical impurity

(2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide

(2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide is listed in the pharmaceutical impurity collection under CAS 27262-40-4. Its represented structure has formula C14H20N2O and a calculated molecular weight of 232.33 g/mol.

2D chemical structure

N H O H N ( S )

Chemical identity

Catalog name
(2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide
Common name
Not available
Chemical name
(2S)-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
CAS
27262-40-4
SMILES
Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1
InChI
InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKey
SILRCGDPZGQJOQ-LBPRGKRZSA-N

Record ID: Aa9bf38bc9266

Computed properties

C14H20N2O Molecular formula
232.327 g/molMolecular weight
232.1576 DaMonoisotopic exact mass
41.13 ŲTopological polar surface area
2.384 Calculated LogP (Wildman–Crippen)
70.1874 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight232.32725.73
Calculated LogP (Wildman–Crippen)2.38449.91
Topological polar surface area41.1323.12
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H20N2Odimensionless
Molecular weight232.327g/mol
Monoisotopic exact mass232.1576Da
Topological polar surface area41.13Ų
Calculated LogP (Wildman–Crippen)2.384dimensionless
Molar refractivity (Wildman–Crippen)70.1874cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms17count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area102.6064Ų
Valence electrons92count
Radical electrons0count
Bertz complexity388.4333index
Balaban J2.0679index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide

Qualification and safety assessment of (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide

Explore toxicological qualification of (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide and ICH M7 mutagenic impurity assessment of (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide and acceptable intake and limit justification for (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for (2S)-N-(2,6-Dimethylphenyl)piperidine-2-carboxamide

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