dimethyl 2-(3,5-dimethylanilino)propanedioate

C13H17NO4 — CID 142664193

IUPACdimethyl 2-(3,5-dimethylanilino)propanedioate
SMILESCOC(=O)C(Nc1cc(C)cc(C)c1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-8-5-9(2)7-10(6-8)14-11(12(15)17-3)13(16)18-4/h5-7,11,14H,1-4H3
InChIKeyKBUDFAKEGSIRDA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.43
Rot. Bonds4

About dimethyl 2-(3,5-dimethylanilino)propanedioate

dimethyl 2-(3,5-dimethylanilino)propanedioate (PubChem CID 142664193) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is dimethyl 2-(3,5-dimethylanilino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,5-dimethylanilino)propanedioate
PubChem CID142664193
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namedimethyl 2-(3,5-dimethylanilino)propanedioate
SMILESCOC(=O)C(Nc1cc(C)cc(C)c1)C(=O)OC
InChIInChI=1S/C13H17NO4/c1-8-5-9(2)7-10(6-8)14-11(12(15)17-3)13(16)18-4/h5-7,11,14H,1-4H3
InChIKeyKBUDFAKEGSIRDA-UHFFFAOYSA-N
XLogP1.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,5-dimethylanilino)propanedioate?
The IUPAC name of dimethyl 2-(3,5-dimethylanilino)propanedioate (CID 142664193) is dimethyl 2-(3,5-dimethylanilino)propanedioate.
What is the SMILES notation for dimethyl 2-(3,5-dimethylanilino)propanedioate?
The canonical SMILES for dimethyl 2-(3,5-dimethylanilino)propanedioate is COC(=O)C(Nc1cc(C)cc(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,5-dimethylanilino)propanedioate?
The InChIKey is KBUDFAKEGSIRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-9(2)7-10(6-8)14-11(12(15)17-3)13(16)18-4/h5-7,11,14H,1-4H3.
What are the key properties of dimethyl 2-(3,5-dimethylanilino)propanedioate?
dimethyl 2-(3,5-dimethylanilino)propanedioate has a molecular weight of 251.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,5-dimethylanilino)propanedioate is sourced from PubChem (CID 142664193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).