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(C)NC(C)=C(C(=O)OCC)C1CC(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
MW309.41 g/mol
LogP2.93
Rot. Bonds6

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 309.41 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 Weight309.41 g/mol
Exact Mass309.19
IUPAC Namediethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1CC(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
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
CID 23220426
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl (4R)-6-methyl-2-oxo-4-propan-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 166441654
ethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylate
CID 3120786
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl (4R)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851042
ethyl (4S)-6-methyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 851041
diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 102154592
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684

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(C)NC(C)=C(C(=O)OCC)C1CC(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 309.41 g/mol, XLogP of 2.93, 6 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).