API & reference standards

Embutramide

Embutramide is listed in the API and reference-standard collection under CAS 15687-14-6. Its represented structure has formula C17H27NO3 and a calculated molecular weight of 293.41 g/mol.

2D chemical structure

Chemical identity

Catalog name: Embutramide
Common name: Embutramide
Chemical name: N-[2-ethyl-2-(3-methoxyphenyl)butyl]-4-hydroxybutanamide
CAS: 15687-14-6
SMILES: CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1
InChI: InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
InChIKey: LMBMDLOSPKIWAP-UHFFFAOYSA-N
Associated API: Embutramide

Record ID: A3b113fd28b84

Computed properties

C17H27NO3 Molecular formula

293.407 g/molMolecular weight

293.1991 DaMonoisotopic exact mass

58.56 Å²Topological polar surface area

2.6417 Calculated LogP (Wildman–Crippen)

84.5835 cm³/molMolar refractivity (Wildman–Crippen)

3 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	293.407	42.22
Calculated LogP (Wildman–Crippen)	2.6417	54.97
Topological polar surface area	58.56	39.31
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	9	86.25

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C17H27NO3	dimensionless
Molecular weight	293.407	g/mol
Monoisotopic exact mass	293.1991	Da
Topological polar surface area	58.56	Å²
Calculated LogP (Wildman–Crippen)	2.6417	dimensionless
Molar refractivity (Wildman–Crippen)	84.5835	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	9	count
Heavy atoms	21	count
Heteroatoms	4	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.5882	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	127.0649	Å²
Valence electrons	118	count
Radical electrons	0	count
Bertz complexity	441.4163	index
Balaban J	2.8389	index

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 Embutramide

PDE, HBEL and impurity assessment for Embutramide

For a substance-specific assessment, request a PDE report for Embutramide or explore HBEL derivation for Embutramide. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Embutramide and qualification of impurities related to Embutramide.

Related Altox services and technical resources

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.

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