diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate

C19H30N2O4 — CID 10545816

IUPACdiethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCN(C)Cc1ccccn1)C(=O)OCC
InChIInChI=1S/C19H30N2O4/c1-5-24-17(22)19(3,18(23)25-6-2)12-8-10-14-21(4)15-16-11-7-9-13-20-16/h7,9,11,13H,5-6,8,10,12,14-15H2,1-4H3
InChIKeySOQMHARVSYHXLE-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.82
Rot. Bonds11

About diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate

diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate (PubChem CID 10545816) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate
PubChem CID10545816
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namediethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate
SMILESCCOC(=O)C(C)(CCCCN(C)Cc1ccccn1)C(=O)OCC
InChIInChI=1S/C19H30N2O4/c1-5-24-17(22)19(3,18(23)25-6-2)12-8-10-14-21(4)15-16-11-7-9-13-20-16/h7,9,11,13H,5-6,8,10,12,14-15H2,1-4H3
InChIKeySOQMHARVSYHXLE-UHFFFAOYSA-N
XLogP2.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate (CID 10545816) is diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate is CCOC(=O)C(C)(CCCCN(C)Cc1ccccn1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate?
The InChIKey is SOQMHARVSYHXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-24-17(22)19(3,18(23)25-6-2)12-8-10-14-21(4)15-16-11-7-9-13-20-16/h7,9,11,13H,5-6,8,10,12,14-15H2,1-4H3.
What are the key properties of diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate?
diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate has a molecular weight of 350.46 g/mol, XLogP of 2.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate is sourced from PubChem (CID 10545816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).