Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H27NO4 — CID 90371743

IUPACdiethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(NC(=C(C1CC(C)C)C(=O)OCC)C)C
InChIInChI=1S/C17H27NO4/c1-7-21-16(19)14-11(5)18-12(6)15(17(20)22-8-2)13(14)9-10(3)4/h10,13,18H,7-9H2,1-6H3
InChIKeyCWHDHCXKBAAAIM-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.50
Rot. Bonds8

About Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90371743) has the molecular formula C17H27NO4 and a molecular weight of 309.40 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound NameDiethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID90371743
Molecular FormulaC17H27NO4
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Namediethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(NC(=C(C1CC(C)C)C(=O)OCC)C)C
InChIInChI=1S/C17H27NO4/c1-7-21-16(19)14-11(5)18-12(6)15(17(20)22-8-2)13(14)9-10(3)4/h10,13,18H,7-9H2,1-6H3
InChIKeyCWHDHCXKBAAAIM-UHFFFAOYSA-N
XLogP3.50
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity463

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 90371743) is diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(NC(=C(C1CC(C)C)C(=O)OCC)C)C.
What is the InChIKey of Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CWHDHCXKBAAAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-7-21-16(19)14-11(5)18-12(6)15(17(20)22-8-2)13(14)9-10(3)4/h10,13,18H,7-9H2,1-6H3.
What are the key properties of Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate?
Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 309.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90371743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).